N-(2,2-dimethoxyethyl)-3-(4-fluorophenyl)-N-methyl-3-(4-phenylphenoxy)propan-1-amine;ethyl 2-[[(3R)-3-[4-(1-adamantyl)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetate;2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetic acid;hydrochloride

C105H119ClF4N4O12 — CID 157292983

IUPACN-(2,2-dimethoxyethyl)-3-(4-fluorophenyl)-N-methyl-3-(4-phenylphenoxy)propan-1-amine;ethyl 2-[[(3R)-3-[4-(1-adamantyl)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetate;2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetic acid;hydrochloride
SMILESCCOC(=O)CN(C)CC[C@@H](Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(F)cc1.CCOC(=O)CNCC[C@@H](Oc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1.CN(CC[C@H](Oc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1)CC(=O)O.COC(CN(C)CCC(Oc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1)OC.Cl
InChIInChI=1S/C30H38FNO3.C26H30FNO3.C25H26FNO3.C24H24FNO3.ClH/c1-3-34-29(33)20-32(2)13-12-28(24-4-8-26(31)9-5-24)35-27-10-6-25(7-11-27)30-17-21-14-22(18-30)16-23(15-21)19-30;1-28(19-26(29-2)30-3)18-17-25(22-9-13-23(27)14-10-22)31-24-15-11-21(12-16-24)20-7-5-4-6-8-20;1-2-29-25(28)18-27-17-16-24(21-8-12-22(26)13-9-21)30-23-14-10-20(11-15-23)19-6-4-3-5-7-19;1-26(17-24(27)28)16-15-23(20-7-11-21(25)12-8-20)29-22-13-9-19(10-14-22)18-5-3-2-4-6-18;/h4-11,21-23,28H,3,12-20H2,1-2H3;4-16,25-26H,17-19H2,1-3H3;3-15,24,27H,2,16-18H2,1H3;2-14,23H,15-17H2,1H3,(H,27,28);1H/t21?,22?,23?,28-,30?;;24-;23-;/m1.10./s1
InChIKeyLLTJFOLYFWBKQZ-YFVRJAJMSA-N
MW1740.57 g/mol
LogP22.45
Rot. Bonds40

About N-(2,2-dimethoxyethyl)-3-(4-fluorophenyl)-N-methyl-3-(4-phenylphenoxy)propan-1-amine;ethyl 2-[[(3R)-3-[4-(1-adamantyl)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetate;2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetic acid;hydrochloride

N-(2,2-dimethoxyethyl)-3-(4-fluorophenyl)-N-methyl-3-(4-phenylphenoxy)propan-1-amine;ethyl 2-[[(3R)-3-[4-(1-adamantyl)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetate;2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetic acid;hydrochloride (PubChem CID 157292983) has the molecular formula C105H119ClF4N4O12 and a molecular weight of 1740.57 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-3-(4-fluorophenyl)-N-methyl-3-(4-phenylphenoxy)propan-1-amine;ethyl 2-[[(3R)-3-[4-(1-adamantyl)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetate;2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetic acid;hydrochloride.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-3-(4-fluorophenyl)-N-methyl-3-(4-phenylphenoxy)propan-1-amine;ethyl 2-[[(3R)-3-[4-(1-adamantyl)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetate;2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetic acid;hydrochloride
PubChem CID157292983
Molecular FormulaC105H119ClF4N4O12
Molecular Weight1740.57 g/mol
Exact Mass1738.84
IUPAC NameN-(2,2-dimethoxyethyl)-3-(4-fluorophenyl)-N-methyl-3-(4-phenylphenoxy)propan-1-amine;ethyl 2-[[(3R)-3-[4-(1-adamantyl)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetate;2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetic acid;hydrochloride
SMILESCCOC(=O)CN(C)CC[C@@H](Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(F)cc1.CCOC(=O)CNCC[C@@H](Oc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1.CN(CC[C@H](Oc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1)CC(=O)O.COC(CN(C)CCC(Oc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1)OC.Cl
InChIInChI=1S/C30H38FNO3.C26H30FNO3.C25H26FNO3.C24H24FNO3.ClH/c1-3-34-29(33)20-32(2)13-12-28(24-4-8-26(31)9-5-24)35-27-10-6-25(7-11-27)30-17-21-14-22(18-30)16-23(15-21)19-30;1-28(19-26(29-2)30-3)18-17-25(22-9-13-23(27)14-10-22)31-24-15-11-21(12-16-24)20-7-5-4-6-8-20;1-2-29-25(28)18-27-17-16-24(21-8-12-22(26)13-9-21)30-23-14-10-20(11-15-23)19-6-4-3-5-7-19;1-26(17-24(27)28)16-15-23(20-7-11-21(25)12-8-20)29-22-13-9-19(10-14-22)18-5-3-2-4-6-18;/h4-11,21-23,28H,3,12-20H2,1-2H3;4-16,25-26H,17-19H2,1-3H3;3-15,24,27H,2,16-18H2,1H3;2-14,23H,15-17H2,1H3,(H,27,28);1H/t21?,22?,23?,28-,30?;;24-;23-;/m1.10./s1
InChIKeyLLTJFOLYFWBKQZ-YFVRJAJMSA-N
XLogP22.45
TPSA167.03 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds40
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001740.57
LogP ≤ 522.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-(2,2-dimethoxyethyl)-3-(4-fluorophenyl)-N-methyl-3-(4-phenylphenoxy)propan-1-amine;ethyl 2-[[(3R)-3-[4-(1-adamantyl)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetate;2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-3-(4-fluorophenyl)-N-methyl-3-(4-phenylphenoxy)propan-1-amine;ethyl 2-[[(3R)-3-[4-(1-adamantyl)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetate;2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetic acid;hydrochloride?
The IUPAC name of N-(2,2-dimethoxyethyl)-3-(4-fluorophenyl)-N-methyl-3-(4-phenylphenoxy)propan-1-amine;ethyl 2-[[(3R)-3-[4-(1-adamantyl)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetate;2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetic acid;hydrochloride (CID 157292983) is N-(2,2-dimethoxyethyl)-3-(4-fluorophenyl)-N-methyl-3-(4-phenylphenoxy)propan-1-amine;ethyl 2-[[(3R)-3-[4-(1-adamantyl)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetate;2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetic acid;hydrochloride.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-3-(4-fluorophenyl)-N-methyl-3-(4-phenylphenoxy)propan-1-amine;ethyl 2-[[(3R)-3-[4-(1-adamantyl)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetate;2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetic acid;hydrochloride?
The canonical SMILES for N-(2,2-dimethoxyethyl)-3-(4-fluorophenyl)-N-methyl-3-(4-phenylphenoxy)propan-1-amine;ethyl 2-[[(3R)-3-[4-(1-adamantyl)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetate;2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetic acid;hydrochloride is CCOC(=O)CN(C)CC[C@@H](Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(F)cc1.CCOC(=O)CNCC[C@@H](Oc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1.CN(CC[C@H](Oc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1)CC(=O)O.COC(CN(C)CCC(Oc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1)OC.Cl.
What is the InChIKey of N-(2,2-dimethoxyethyl)-3-(4-fluorophenyl)-N-methyl-3-(4-phenylphenoxy)propan-1-amine;ethyl 2-[[(3R)-3-[4-(1-adamantyl)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetate;2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetic acid;hydrochloride?
The InChIKey is LLTJFOLYFWBKQZ-YFVRJAJMSA-N. The full InChI is InChI=1S/C30H38FNO3.C26H30FNO3.C25H26FNO3.C24H24FNO3.ClH/c1-3-34-29(33)20-32(2)13-12-28(24-4-8-26(31)9-5-24)35-27-10-6-25(7-11-27)30-17-21-14-22(18-30)16-23(15-21)19-30;1-28(19-26(29-2)30-3)18-17-25(22-9-13-23(27)14-10-22)31-24-15-11-21(12-16-24)20-7-5-4-6-8-20;1-2-29-25(28)18-27-17-16-24(21-8-12-22(26)13-9-21)30-23-14-10-20(11-15-23)19-6-4-3-5-7-19;1-26(17-24(27)28)16-15-23(20-7-11-21(25)12-8-20)29-22-13-9-19(10-14-22)18-5-3-2-4-6-18;/h4-11,21-23,28H,3,12-20H2,1-2H3;4-16,25-26H,17-19H2,1-3H3;3-15,24,27H,2,16-18H2,1H3;2-14,23H,15-17H2,1H3,(H,27,28);1H/t21?,22?,23?,28-,30?;;24-;23-;/m1.10./s1.
What are the key properties of N-(2,2-dimethoxyethyl)-3-(4-fluorophenyl)-N-methyl-3-(4-phenylphenoxy)propan-1-amine;ethyl 2-[[(3R)-3-[4-(1-adamantyl)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetate;2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetic acid;hydrochloride?
N-(2,2-dimethoxyethyl)-3-(4-fluorophenyl)-N-methyl-3-(4-phenylphenoxy)propan-1-amine;ethyl 2-[[(3R)-3-[4-(1-adamantyl)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetate;2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetic acid;hydrochloride has a molecular weight of 1740.57 g/mol, XLogP of 22.45, 40 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-3-(4-fluorophenyl)-N-methyl-3-(4-phenylphenoxy)propan-1-amine;ethyl 2-[[(3R)-3-[4-(1-adamantyl)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetate;2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetic acid;hydrochloride is sourced from PubChem (CID 157292983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).