N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1-bicyclo[2.1.1]hexanyl)-3-(4-hydroxyphenyl)propanamide

C31H34N2O3 — CID 176687244

IUPACN-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1-bicyclo[2.1.1]hexanyl)-3-(4-hydroxyphenyl)propanamide
SMILESCc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)CCc2ccc(O)cc2)C23CCC(C2)C3)cc1
InChIInChI=1S/C31H34N2O3/c1-22-7-12-26(13-8-22)29(30(36)32-21-24-5-3-2-4-6-24)33(31-18-17-25(19-31)20-31)28(35)16-11-23-9-14-27(34)15-10-23/h2-10,12-15,25,29,34H,11,16-21H2,1H3,(H,32,36)
InChIKeyIGHAPUJKLZAYEU-UHFFFAOYSA-N
MW482.62 g/mol
LogP5.46
Rot. Bonds9

About N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1-bicyclo[2.1.1]hexanyl)-3-(4-hydroxyphenyl)propanamide

N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1-bicyclo[2.1.1]hexanyl)-3-(4-hydroxyphenyl)propanamide (PubChem CID 176687244) has the molecular formula C31H34N2O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1-bicyclo[2.1.1]hexanyl)-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1-bicyclo[2.1.1]hexanyl)-3-(4-hydroxyphenyl)propanamide
PubChem CID176687244
Molecular FormulaC31H34N2O3
Molecular Weight482.62 g/mol
Exact Mass482.26
IUPAC NameN-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1-bicyclo[2.1.1]hexanyl)-3-(4-hydroxyphenyl)propanamide
SMILESCc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)CCc2ccc(O)cc2)C23CCC(C2)C3)cc1
InChIInChI=1S/C31H34N2O3/c1-22-7-12-26(13-8-22)29(30(36)32-21-24-5-3-2-4-6-24)33(31-18-17-25(19-31)20-31)28(35)16-11-23-9-14-27(34)15-10-23/h2-10,12-15,25,29,34H,11,16-21H2,1H3,(H,32,36)
InChIKeyIGHAPUJKLZAYEU-UHFFFAOYSA-N
XLogP5.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropyl-3-(4-hydroxyphenyl)propanamide
CID 176686457
N-(1-bicyclo[2.1.1]hexanyl)-N-[1-(4-bromophenyl)-2-oxo-2-(1-phenylethylamino)ethyl]-3-(4-methoxyphenyl)propanamide
CID 176687294
N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide
CID 176687158
2-[benzyl(3-phenylpropanoyl)amino]-N-[(4-methylphenyl)methyl]propanamide
CID 133148986
N-(2,2-difluoroethyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide
CID 176686999
[4-[2-(benzylamino)-1-[cyclopropyl-[3-(4-methoxyphenyl)propanoyl]amino]-2-oxoethyl]phenyl] N,N-dimethylcarbamate
CID 176687317
2-cyclopropyl-N-[(4-methylphenyl)methyl]-2-phenylacetamide
CID 110409297
N-benzyl-3-(1-methylcyclohexyl)-2-(4-methylphenyl)propanamide
CID 155510329
N-[2-(benzylamino)-1-(2-methyl-3-oxo-1,3-thiazolidin-3-ium-4-yl)-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide
CID 176686532
4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177700
2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide
CID 133214457
2-(2,4-dimethylphenyl)-N-[(4-hydroxyphenyl)methyl]-2-phenylacetamide
CID 71246352

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1-bicyclo[2.1.1]hexanyl)-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1-bicyclo[2.1.1]hexanyl)-3-(4-hydroxyphenyl)propanamide (CID 176687244) is N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1-bicyclo[2.1.1]hexanyl)-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1-bicyclo[2.1.1]hexanyl)-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1-bicyclo[2.1.1]hexanyl)-3-(4-hydroxyphenyl)propanamide is Cc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)CCc2ccc(O)cc2)C23CCC(C2)C3)cc1.
What is the InChIKey of N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1-bicyclo[2.1.1]hexanyl)-3-(4-hydroxyphenyl)propanamide?
The InChIKey is IGHAPUJKLZAYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3/c1-22-7-12-26(13-8-22)29(30(36)32-21-24-5-3-2-4-6-24)33(31-18-17-25(19-31)20-31)28(35)16-11-23-9-14-27(34)15-10-23/h2-10,12-15,25,29,34H,11,16-21H2,1H3,(H,32,36).
What are the key properties of N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1-bicyclo[2.1.1]hexanyl)-3-(4-hydroxyphenyl)propanamide?
N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1-bicyclo[2.1.1]hexanyl)-3-(4-hydroxyphenyl)propanamide has a molecular weight of 482.62 g/mol, XLogP of 5.46, 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-(1-bicyclo[2.1.1]hexanyl)-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 176687244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).