3,5-dimethoxy-4-phenylmethoxybenzoic acid;N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide;N,N-dimethyl-1-phenylethane-1,2-diamine;dihydrochloride

C52H64Cl2N4O9 — CID 159371149

IUPAC3,5-dimethoxy-4-phenylmethoxybenzoic acid;N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide;N,N-dimethyl-1-phenylethane-1,2-diamine;dihydrochloride
SMILESCN(C)C(CN)c1ccccc1.COc1cc(C(=O)NCC(c2ccccc2)N(C)C)cc(OC)c1OCc1ccccc1.COc1cc(C(=O)O)cc(OC)c1OCc1ccccc1.Cl.Cl
InChIInChI=1S/C26H30N2O4.C16H16O5.C10H16N2.2ClH/c1-28(2)22(20-13-9-6-10-14-20)17-27-26(29)21-15-23(30-3)25(24(16-21)31-4)32-18-19-11-7-5-8-12-19;1-19-13-8-12(16(17)18)9-14(20-2)15(13)21-10-11-6-4-3-5-7-11;1-12(2)10(8-11)9-6-4-3-5-7-9;;/h5-16,22H,17-18H2,1-4H3,(H,27,29);3-9H,10H2,1-2H3,(H,17,18);3-7,10H,8,11H2,1-2H3;2*1H
InChIKeyNIIKLGSIICCBBR-UHFFFAOYSA-N
MW960.01 g/mol
LogP9.39
Rot. Bonds19

About 3,5-dimethoxy-4-phenylmethoxybenzoic acid;N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide;N,N-dimethyl-1-phenylethane-1,2-diamine;dihydrochloride

3,5-dimethoxy-4-phenylmethoxybenzoic acid;N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide;N,N-dimethyl-1-phenylethane-1,2-diamine;dihydrochloride (PubChem CID 159371149) has the molecular formula C52H64Cl2N4O9 and a molecular weight of 960.01 g/mol. Its IUPAC name is 3,5-dimethoxy-4-phenylmethoxybenzoic acid;N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide;N,N-dimethyl-1-phenylethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound Name3,5-dimethoxy-4-phenylmethoxybenzoic acid;N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide;N,N-dimethyl-1-phenylethane-1,2-diamine;dihydrochloride
PubChem CID159371149
Molecular FormulaC52H64Cl2N4O9
Molecular Weight960.01 g/mol
Exact Mass958.41
IUPAC Name3,5-dimethoxy-4-phenylmethoxybenzoic acid;N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide;N,N-dimethyl-1-phenylethane-1,2-diamine;dihydrochloride
SMILESCN(C)C(CN)c1ccccc1.COc1cc(C(=O)NCC(c2ccccc2)N(C)C)cc(OC)c1OCc1ccccc1.COc1cc(C(=O)O)cc(OC)c1OCc1ccccc1.Cl.Cl
InChIInChI=1S/C26H30N2O4.C16H16O5.C10H16N2.2ClH/c1-28(2)22(20-13-9-6-10-14-20)17-27-26(29)21-15-23(30-3)25(24(16-21)31-4)32-18-19-11-7-5-8-12-19;1-19-13-8-12(16(17)18)9-14(20-2)15(13)21-10-11-6-4-3-5-7-11;1-12(2)10(8-11)9-6-4-3-5-7-9;;/h5-16,22H,17-18H2,1-4H3,(H,27,29);3-9H,10H2,1-2H3,(H,17,18);3-7,10H,8,11H2,1-2H3;2*1H
InChIKeyNIIKLGSIICCBBR-UHFFFAOYSA-N
XLogP9.39
TPSA154.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.01
LogP ≤ 59.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3,5-dimethoxy-4-phenylmethoxybenzoic acid;N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide;N,N-dimethyl-1-phenylethane-1,2-diamine;dihydrochloride with MolForge

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Related Compounds

N-[2-(dimethylamino)-3-phenylpropyl]-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 55450378
4-butoxy-N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethylbenzamide;4-butoxy-3,5-dimethylbenzoic acid;N,N-dimethyl-1-phenylethane-1,2-diamine
CID 158259954
N-(2-aminoethyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 119384512
N-[2-(dimethylamino)-2-oxoethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 24512905
N-[2-(diethylamino)-2-phenylethyl]-3,4,5-trimethoxybenzamide
CID 16549388
N-[2-(dimethylamino)-2-phenylethyl]-4-ethoxy-3-methoxybenzamide
CID 51166343
N-[2-(dimethylamino)-2-phenylethyl]benzamide;hydrochloride
CID 20994991
3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride
CID 159259540
N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 27811097
N-(2-amino-1-cyclopropylethyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 119616315
N-(2-benzylsulfanyl-2-phenylethyl)-3,4,5-trimethoxybenzamide
CID 17354185
3,5-dimethoxy-N-[(3-methoxyphenyl)methyl]-4-phenylmethoxybenzamide
CID 9456400

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-4-phenylmethoxybenzoic acid;N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide;N,N-dimethyl-1-phenylethane-1,2-diamine;dihydrochloride?
The IUPAC name of 3,5-dimethoxy-4-phenylmethoxybenzoic acid;N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide;N,N-dimethyl-1-phenylethane-1,2-diamine;dihydrochloride (CID 159371149) is 3,5-dimethoxy-4-phenylmethoxybenzoic acid;N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide;N,N-dimethyl-1-phenylethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for 3,5-dimethoxy-4-phenylmethoxybenzoic acid;N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide;N,N-dimethyl-1-phenylethane-1,2-diamine;dihydrochloride?
The canonical SMILES for 3,5-dimethoxy-4-phenylmethoxybenzoic acid;N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide;N,N-dimethyl-1-phenylethane-1,2-diamine;dihydrochloride is CN(C)C(CN)c1ccccc1.COc1cc(C(=O)NCC(c2ccccc2)N(C)C)cc(OC)c1OCc1ccccc1.COc1cc(C(=O)O)cc(OC)c1OCc1ccccc1.Cl.Cl.
What is the InChIKey of 3,5-dimethoxy-4-phenylmethoxybenzoic acid;N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide;N,N-dimethyl-1-phenylethane-1,2-diamine;dihydrochloride?
The InChIKey is NIIKLGSIICCBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4.C16H16O5.C10H16N2.2ClH/c1-28(2)22(20-13-9-6-10-14-20)17-27-26(29)21-15-23(30-3)25(24(16-21)31-4)32-18-19-11-7-5-8-12-19;1-19-13-8-12(16(17)18)9-14(20-2)15(13)21-10-11-6-4-3-5-7-11;1-12(2)10(8-11)9-6-4-3-5-7-9;;/h5-16,22H,17-18H2,1-4H3,(H,27,29);3-9H,10H2,1-2H3,(H,17,18);3-7,10H,8,11H2,1-2H3;2*1H.
What are the key properties of 3,5-dimethoxy-4-phenylmethoxybenzoic acid;N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide;N,N-dimethyl-1-phenylethane-1,2-diamine;dihydrochloride?
3,5-dimethoxy-4-phenylmethoxybenzoic acid;N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide;N,N-dimethyl-1-phenylethane-1,2-diamine;dihydrochloride has a molecular weight of 960.01 g/mol, XLogP of 9.39, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-4-phenylmethoxybenzoic acid;N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide;N,N-dimethyl-1-phenylethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 159371149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).