4-[3-(4-aminophenyl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide

C21H25N3O3 — CID 54795337

IUPAC4-[3-(4-aminophenyl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESNc1ccc(CCC(=O)Nc2ccc(C(=O)NCC3CCCO3)cc2)cc1
InChIInChI=1S/C21H25N3O3/c22-17-8-3-15(4-9-17)5-12-20(25)24-18-10-6-16(7-11-18)21(26)23-14-19-2-1-13-27-19/h3-4,6-11,19H,1-2,5,12-14,22H2,(H,23,26)(H,24,25)
InChIKeyQHHQYGHPIJTFRM-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.75
Rot. Bonds7

About 4-[3-(4-aminophenyl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide

4-[3-(4-aminophenyl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 54795337) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[3-(4-aminophenyl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[3-(4-aminophenyl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID54795337
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name4-[3-(4-aminophenyl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESNc1ccc(CCC(=O)Nc2ccc(C(=O)NCC3CCCO3)cc2)cc1
InChIInChI=1S/C21H25N3O3/c22-17-8-3-15(4-9-17)5-12-20(25)24-18-10-6-16(7-11-18)21(26)23-14-19-2-1-13-27-19/h3-4,6-11,19H,1-2,5,12-14,22H2,(H,23,26)(H,24,25)
InChIKeyQHHQYGHPIJTFRM-UHFFFAOYSA-N
XLogP2.75
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 723405
4-(butanoylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 1292661
N-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylpropanoylcarbamothioylamino)benzamide
CID 7484812
methyl 4-oxo-4-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate
CID 42580218
4-[[2-(4-chlorophenyl)acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42427432
4-[3-(4-aminophenyl)propanoylamino]-N-ethylbenzamide
CID 54795405
3-(4-aminophenyl)-N-[2-(oxolan-2-yl)ethyl]propanamide
CID 61126143
4-[[2-(3,5-dimethylanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54813138
4-methyl-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 2969540
methyl N-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamate
CID 713163
N-[[(2R)-oxolan-2-yl]methyl]-4-(phenylcarbamoylamino)benzamide
CID 42427521
4-[[2-(cyclohexylamino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54816576

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-aminophenyl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-[3-(4-aminophenyl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide (CID 54795337) is 4-[3-(4-aminophenyl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[3-(4-aminophenyl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-[3-(4-aminophenyl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide is Nc1ccc(CCC(=O)Nc2ccc(C(=O)NCC3CCCO3)cc2)cc1.
What is the InChIKey of 4-[3-(4-aminophenyl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is QHHQYGHPIJTFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c22-17-8-3-15(4-9-17)5-12-20(25)24-18-10-6-16(7-11-18)21(26)23-14-19-2-1-13-27-19/h3-4,6-11,19H,1-2,5,12-14,22H2,(H,23,26)(H,24,25).
What are the key properties of 4-[3-(4-aminophenyl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide?
4-[3-(4-aminophenyl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 367.45 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminophenyl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 54795337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).