2-(3-aminopropyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide;N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-hydroxypropyl)benzamide

C40H51N3O7 — CID 170337755

IUPAC2-(3-aminopropyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide;N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-hydroxypropyl)benzamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2ccccc2CCCN)cc1OC.COc1ccc([C@@H](C)NC(=O)c2ccccc2CCCO)cc1OC
InChIInChI=1S/C20H26N2O3.C20H25NO4/c1-14(16-10-11-18(24-2)19(13-16)25-3)22-20(23)17-9-5-4-7-15(17)8-6-12-21;1-14(16-10-11-18(24-2)19(13-16)25-3)21-20(23)17-9-5-4-7-15(17)8-6-12-22/h4-5,7,9-11,13-14H,6,8,12,21H2,1-3H3,(H,22,23);4-5,7,9-11,13-14,22H,6,8,12H2,1-3H3,(H,21,23)/t2*14-/m11/s1
InChIKeyIIQDVPREUSFZKZ-RPERETBRSA-N
MW685.86 g/mol
LogP6.21
Rot. Bonds16

About 2-(3-aminopropyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide;N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-hydroxypropyl)benzamide

2-(3-aminopropyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide;N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-hydroxypropyl)benzamide (PubChem CID 170337755) has the molecular formula C40H51N3O7 and a molecular weight of 685.86 g/mol. Its IUPAC name is 2-(3-aminopropyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide;N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-hydroxypropyl)benzamide.

Molecular Properties

Compound Name2-(3-aminopropyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide;N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-hydroxypropyl)benzamide
PubChem CID170337755
Molecular FormulaC40H51N3O7
Molecular Weight685.86 g/mol
Exact Mass685.37
IUPAC Name2-(3-aminopropyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide;N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-hydroxypropyl)benzamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2ccccc2CCCN)cc1OC.COc1ccc([C@@H](C)NC(=O)c2ccccc2CCCO)cc1OC
InChIInChI=1S/C20H26N2O3.C20H25NO4/c1-14(16-10-11-18(24-2)19(13-16)25-3)22-20(23)17-9-5-4-7-15(17)8-6-12-21;1-14(16-10-11-18(24-2)19(13-16)25-3)21-20(23)17-9-5-4-7-15(17)8-6-12-22/h4-5,7,9-11,13-14H,6,8,12,21H2,1-3H3,(H,22,23);4-5,7,9-11,13-14,22H,6,8,12H2,1-3H3,(H,21,23)/t2*14-/m11/s1
InChIKeyIIQDVPREUSFZKZ-RPERETBRSA-N
XLogP6.21
TPSA141.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.86
LogP ≤ 56.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[3-(prop-2-enoylamino)propyl]benzamide
CID 170337679
2-[[(2-aminoacetyl)amino]methyl]-N-[1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 170337629
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzamide
CID 2894493
6-amino-N-[1-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 61166957
tert-butyl N-[2-[[2-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]carbamate
CID 170337687
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-fluorophenyl)propanamide
CID 127121094
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-phenylbenzamide
CID 55748194
(E)-4-[[2-[[2-[1-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid
CID 170337744
2-bromo-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]benzamide
CID 46416040
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,5-difluorobenzamide
CID 28560307
5-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 94049074
N'-[1-(3,4-dimethoxyphenyl)ethyl]propane-1,3-diamine
CID 60890070

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide;N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-hydroxypropyl)benzamide?
The IUPAC name of 2-(3-aminopropyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide;N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-hydroxypropyl)benzamide (CID 170337755) is 2-(3-aminopropyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide;N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-hydroxypropyl)benzamide.
What is the SMILES notation for 2-(3-aminopropyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide;N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-hydroxypropyl)benzamide?
The canonical SMILES for 2-(3-aminopropyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide;N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-hydroxypropyl)benzamide is COc1ccc([C@@H](C)NC(=O)c2ccccc2CCCN)cc1OC.COc1ccc([C@@H](C)NC(=O)c2ccccc2CCCO)cc1OC.
What is the InChIKey of 2-(3-aminopropyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide;N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-hydroxypropyl)benzamide?
The InChIKey is IIQDVPREUSFZKZ-RPERETBRSA-N. The full InChI is InChI=1S/C20H26N2O3.C20H25NO4/c1-14(16-10-11-18(24-2)19(13-16)25-3)22-20(23)17-9-5-4-7-15(17)8-6-12-21;1-14(16-10-11-18(24-2)19(13-16)25-3)21-20(23)17-9-5-4-7-15(17)8-6-12-22/h4-5,7,9-11,13-14H,6,8,12,21H2,1-3H3,(H,22,23);4-5,7,9-11,13-14,22H,6,8,12H2,1-3H3,(H,21,23)/t2*14-/m11/s1.
What are the key properties of 2-(3-aminopropyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide;N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-hydroxypropyl)benzamide?
2-(3-aminopropyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide;N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-hydroxypropyl)benzamide has a molecular weight of 685.86 g/mol, XLogP of 6.21, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide;N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-hydroxypropyl)benzamide is sourced from PubChem (CID 170337755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).