3-methoxy-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide

C26H29N3O4 — CID 58700151

IUPAC3-methoxy-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(OC)c2)cc1
InChIInChI=1S/C26H29N3O4/c1-32-22-13-11-21(12-14-22)27-15-16-28-26(31)24(17-19-7-4-3-5-8-19)29-25(30)20-9-6-10-23(18-20)33-2/h3-14,18,24,27H,15-17H2,1-2H3,(H,28,31)(H,29,30)/t24-/m0/s1
InChIKeyPXCZSJAMSYRION-DEOSSOPVSA-N
MW447.54 g/mol
LogP3.27
Rot. Bonds11

About 3-methoxy-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide

3-methoxy-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 58700151) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-methoxy-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID58700151
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name3-methoxy-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(OC)c2)cc1
InChIInChI=1S/C26H29N3O4/c1-32-22-13-11-21(12-14-22)27-15-16-28-26(31)24(17-19-7-4-3-5-8-19)29-25(30)20-9-6-10-23(18-20)33-2/h3-14,18,24,27H,15-17H2,1-2H3,(H,28,31)(H,29,30)/t24-/m0/s1
InChIKeyPXCZSJAMSYRION-DEOSSOPVSA-N
XLogP3.27
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenylbenzamide
CID 74078104
N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenylbenzamide
CID 23648334
3-methoxy-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]benzamide
CID 110347364
N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]benzamide
CID 3880826
3-methoxy-N-[4-(3-phenylpropylamino)phenyl]benzamide
CID 112984743
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
N-(1-chloro-3-phenylpropan-2-yl)-3-methoxybenzamide
CID 74554915
N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-phenoxybenzamide
CID 23648337
3-methoxy-N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
CID 56646443
3-methoxy-N-[2-[(2-phenylacetyl)amino]ethyl]benzamide
CID 40718391
N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxybenzamide
CID 163610340
N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-(dimethylamino)benzamide
CID 11374748

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of 3-methoxy-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 58700151) is 3-methoxy-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for 3-methoxy-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for 3-methoxy-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide is COc1ccc(NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(OC)c2)cc1.
What is the InChIKey of 3-methoxy-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is PXCZSJAMSYRION-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-32-22-13-11-21(12-14-22)27-15-16-28-26(31)24(17-19-7-4-3-5-8-19)29-25(30)20-9-6-10-23(18-20)33-2/h3-14,18,24,27H,15-17H2,1-2H3,(H,28,31)(H,29,30)/t24-/m0/s1.
What are the key properties of 3-methoxy-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide?
3-methoxy-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 447.54 g/mol, XLogP of 3.27, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 58700151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).