N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropyl-3-(4-hydroxyphenyl)propanamide

C28H30N2O3 — CID 176686457

IUPACN-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropyl-3-(4-hydroxyphenyl)propanamide
SMILESCc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)CCc2ccc(O)cc2)C2CC2)cc1
InChIInChI=1S/C28H30N2O3/c1-20-7-12-23(13-8-20)27(28(33)29-19-22-5-3-2-4-6-22)30(24-14-15-24)26(32)18-11-21-9-16-25(31)17-10-21/h2-10,12-13,16-17,24,27,31H,11,14-15,18-19H2,1H3,(H,29,33)
InChIKeyXCTWAWRTMFLACA-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.68
Rot. Bonds9

About N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropyl-3-(4-hydroxyphenyl)propanamide

N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropyl-3-(4-hydroxyphenyl)propanamide (PubChem CID 176686457) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropyl-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropyl-3-(4-hydroxyphenyl)propanamide
PubChem CID176686457
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC NameN-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropyl-3-(4-hydroxyphenyl)propanamide
SMILESCc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)CCc2ccc(O)cc2)C2CC2)cc1
InChIInChI=1S/C28H30N2O3/c1-20-7-12-23(13-8-20)27(28(33)29-19-22-5-3-2-4-6-22)30(24-14-15-24)26(32)18-11-21-9-16-25(31)17-10-21/h2-10,12-13,16-17,24,27,31H,11,14-15,18-19H2,1H3,(H,29,33)
InChIKeyXCTWAWRTMFLACA-UHFFFAOYSA-N
XLogP4.68
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1-bicyclo[2.1.1]hexanyl)-3-(4-hydroxyphenyl)propanamide
CID 176687244
[4-[2-(benzylamino)-1-[cyclopropyl-[3-(4-methoxyphenyl)propanoyl]amino]-2-oxoethyl]phenyl] N,N-dimethylcarbamate
CID 176687317
tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
CID 18010874
N-[2-(benzylamino)-1-(6-methoxy-2-pyridinyl)-2-oxoethyl]-N-cyclopropyl-3-(4-methoxyphenyl)propanamide;ethane
CID 176686663
2-[benzyl(3-phenylpropanoyl)amino]-N-[(4-methylphenyl)methyl]propanamide
CID 133148986
tert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate
CID 18016679
N-cyclopropyl-N-[(1R)-1-(4-methylphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]thiadiazole-4-carboxamide
CID 7434990
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050774
N-(2,2-difluoroethyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide
CID 176686999
tert-butyl N-[2-[[2-(benzylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-2-oxoethyl]carbamate
CID 18017654
N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxo-1-[4-(triazol-2-yl)phenyl]ethyl]-3-(4-hydroxyphenyl)propanamide
CID 176686563
N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide
CID 176687158

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropyl-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropyl-3-(4-hydroxyphenyl)propanamide (CID 176686457) is N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropyl-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropyl-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropyl-3-(4-hydroxyphenyl)propanamide is Cc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)CCc2ccc(O)cc2)C2CC2)cc1.
What is the InChIKey of N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropyl-3-(4-hydroxyphenyl)propanamide?
The InChIKey is XCTWAWRTMFLACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-20-7-12-23(13-8-20)27(28(33)29-19-22-5-3-2-4-6-22)30(24-14-15-24)26(32)18-11-21-9-16-25(31)17-10-21/h2-10,12-13,16-17,24,27,31H,11,14-15,18-19H2,1H3,(H,29,33).
What are the key properties of N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropyl-3-(4-hydroxyphenyl)propanamide?
N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropyl-3-(4-hydroxyphenyl)propanamide has a molecular weight of 442.56 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropyl-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 176686457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).