2-(3,4-difluorophenoxy)-N-(3-methoxypropyl)-3-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]propanamide

C26H34F2N2O4 — CID 42865168

IUPAC2-(3,4-difluorophenoxy)-N-(3-methoxypropyl)-3-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]propanamide
SMILESCOCCCNC(=O)C(CN(Cc1cccc(C)c1)CC1CCCO1)Oc1ccc(F)c(F)c1
InChIInChI=1S/C26H34F2N2O4/c1-19-6-3-7-20(14-19)16-30(17-22-8-4-13-33-22)18-25(26(31)29-11-5-12-32-2)34-21-9-10-23(27)24(28)15-21/h3,6-7,9-10,14-15,22,25H,4-5,8,11-13,16-18H2,1-2H3,(H,29,31)
InChIKeyZSXKVSGRFKDNOP-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.85
Rot. Bonds13

About 2-(3,4-difluorophenoxy)-N-(3-methoxypropyl)-3-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]propanamide

2-(3,4-difluorophenoxy)-N-(3-methoxypropyl)-3-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]propanamide (PubChem CID 42865168) has the molecular formula C26H34F2N2O4 and a molecular weight of 476.56 g/mol. Its IUPAC name is 2-(3,4-difluorophenoxy)-N-(3-methoxypropyl)-3-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]propanamide.

Molecular Properties

Compound Name2-(3,4-difluorophenoxy)-N-(3-methoxypropyl)-3-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]propanamide
PubChem CID42865168
Molecular FormulaC26H34F2N2O4
Molecular Weight476.56 g/mol
Exact Mass476.25
IUPAC Name2-(3,4-difluorophenoxy)-N-(3-methoxypropyl)-3-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]propanamide
SMILESCOCCCNC(=O)C(CN(Cc1cccc(C)c1)CC1CCCO1)Oc1ccc(F)c(F)c1
InChIInChI=1S/C26H34F2N2O4/c1-19-6-3-7-20(14-19)16-30(17-22-8-4-13-33-22)18-25(26(31)29-11-5-12-32-2)34-21-9-10-23(27)24(28)15-21/h3,6-7,9-10,14-15,22,25H,4-5,8,11-13,16-18H2,1-2H3,(H,29,31)
InChIKeyZSXKVSGRFKDNOP-UHFFFAOYSA-N
XLogP3.85
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-methylphenoxy)-N-(2-phenylethyl)propanamide
CID 42865111
(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide
CID 92994498
(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide
CID 129426984
3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-fluorophenoxy)-N-(pyridin-4-ylmethyl)propanamide
CID 42865141
(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(2-fluorophenyl)propanamide
CID 92994496
(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(2-fluorophenoxy)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 92994481
(2S)-1-[(3-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 93163081
(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(pyridin-2-ylmethyl)propanamide
CID 92994500
N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 60500846
3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95050157
N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1H-pyrrole-3-carboxamide
CID 131930390
(2S)-1-(furan-2-ylmethoxy)-3-[(3-methylphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 93163092

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenoxy)-N-(3-methoxypropyl)-3-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]propanamide?
The IUPAC name of 2-(3,4-difluorophenoxy)-N-(3-methoxypropyl)-3-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]propanamide (CID 42865168) is 2-(3,4-difluorophenoxy)-N-(3-methoxypropyl)-3-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]propanamide.
What is the SMILES notation for 2-(3,4-difluorophenoxy)-N-(3-methoxypropyl)-3-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]propanamide?
The canonical SMILES for 2-(3,4-difluorophenoxy)-N-(3-methoxypropyl)-3-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]propanamide is COCCCNC(=O)C(CN(Cc1cccc(C)c1)CC1CCCO1)Oc1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenoxy)-N-(3-methoxypropyl)-3-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]propanamide?
The InChIKey is ZSXKVSGRFKDNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N2O4/c1-19-6-3-7-20(14-19)16-30(17-22-8-4-13-33-22)18-25(26(31)29-11-5-12-32-2)34-21-9-10-23(27)24(28)15-21/h3,6-7,9-10,14-15,22,25H,4-5,8,11-13,16-18H2,1-2H3,(H,29,31).
What are the key properties of 2-(3,4-difluorophenoxy)-N-(3-methoxypropyl)-3-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]propanamide?
2-(3,4-difluorophenoxy)-N-(3-methoxypropyl)-3-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]propanamide has a molecular weight of 476.56 g/mol, XLogP of 3.85, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenoxy)-N-(3-methoxypropyl)-3-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]propanamide is sourced from PubChem (CID 42865168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).