N-(1-bicyclo[2.1.1]hexanyl)-N-[1-(4-bromophenyl)-2-oxo-2-(1-phenylethylamino)ethyl]-3-(4-methoxyphenyl)propanamide

C32H35BrN2O3 — CID 176687294

IUPACN-(1-bicyclo[2.1.1]hexanyl)-N-[1-(4-bromophenyl)-2-oxo-2-(1-phenylethylamino)ethyl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)N(C(C(=O)NC(C)c2ccccc2)c2ccc(Br)cc2)C23CCC(C2)C3)cc1
InChIInChI=1S/C32H35BrN2O3/c1-22(25-6-4-3-5-7-25)34-31(37)30(26-11-13-27(33)14-12-26)35(32-19-18-24(20-32)21-32)29(36)17-10-23-8-15-28(38-2)16-9-23/h3-9,11-16,22,24,30H,10,17-21H2,1-2H3,(H,34,37)
InChIKeyPNVYIHLXCAEOBT-UHFFFAOYSA-N
MW575.55 g/mol
LogP6.78
Rot. Bonds10

About N-(1-bicyclo[2.1.1]hexanyl)-N-[1-(4-bromophenyl)-2-oxo-2-(1-phenylethylamino)ethyl]-3-(4-methoxyphenyl)propanamide

N-(1-bicyclo[2.1.1]hexanyl)-N-[1-(4-bromophenyl)-2-oxo-2-(1-phenylethylamino)ethyl]-3-(4-methoxyphenyl)propanamide (PubChem CID 176687294) has the molecular formula C32H35BrN2O3 and a molecular weight of 575.55 g/mol. Its IUPAC name is N-(1-bicyclo[2.1.1]hexanyl)-N-[1-(4-bromophenyl)-2-oxo-2-(1-phenylethylamino)ethyl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-(1-bicyclo[2.1.1]hexanyl)-N-[1-(4-bromophenyl)-2-oxo-2-(1-phenylethylamino)ethyl]-3-(4-methoxyphenyl)propanamide
PubChem CID176687294
Molecular FormulaC32H35BrN2O3
Molecular Weight575.55 g/mol
Exact Mass574.18
IUPAC NameN-(1-bicyclo[2.1.1]hexanyl)-N-[1-(4-bromophenyl)-2-oxo-2-(1-phenylethylamino)ethyl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)N(C(C(=O)NC(C)c2ccccc2)c2ccc(Br)cc2)C23CCC(C2)C3)cc1
InChIInChI=1S/C32H35BrN2O3/c1-22(25-6-4-3-5-7-25)34-31(37)30(26-11-13-27(33)14-12-26)35(32-19-18-24(20-32)21-32)29(36)17-10-23-8-15-28(38-2)16-9-23/h3-9,11-16,22,24,30H,10,17-21H2,1-2H3,(H,34,37)
InChIKeyPNVYIHLXCAEOBT-UHFFFAOYSA-N
XLogP6.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.55
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-diphenylacetamide
CID 949191
(2S)-2-(4-bromophenoxy)-N-[(1S)-1-(4-methoxyphenyl)ethyl]propanamide
CID 94843875
N-cyclopentyl-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 132984664
3-[3-(4-methoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218911
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium
CID 8770636
[4-[2-(benzylamino)-1-[cyclopropyl-[3-(4-methoxyphenyl)propanoyl]amino]-2-oxoethyl]phenyl] N,N-dimethylcarbamate
CID 176687317
N-[cyclopropyl(phenyl)methyl]-3-(4-methoxyphenyl)propanamide
CID 46539903
(2S)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 93488322
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylpropanamide
CID 92645904
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylpropanamide
CID 92645902
1-[(4-methoxyphenyl)methyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 51361840
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 133213632

Frequently Asked Questions

What is the IUPAC name of N-(1-bicyclo[2.1.1]hexanyl)-N-[1-(4-bromophenyl)-2-oxo-2-(1-phenylethylamino)ethyl]-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-(1-bicyclo[2.1.1]hexanyl)-N-[1-(4-bromophenyl)-2-oxo-2-(1-phenylethylamino)ethyl]-3-(4-methoxyphenyl)propanamide (CID 176687294) is N-(1-bicyclo[2.1.1]hexanyl)-N-[1-(4-bromophenyl)-2-oxo-2-(1-phenylethylamino)ethyl]-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-(1-bicyclo[2.1.1]hexanyl)-N-[1-(4-bromophenyl)-2-oxo-2-(1-phenylethylamino)ethyl]-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-(1-bicyclo[2.1.1]hexanyl)-N-[1-(4-bromophenyl)-2-oxo-2-(1-phenylethylamino)ethyl]-3-(4-methoxyphenyl)propanamide is COc1ccc(CCC(=O)N(C(C(=O)NC(C)c2ccccc2)c2ccc(Br)cc2)C23CCC(C2)C3)cc1.
What is the InChIKey of N-(1-bicyclo[2.1.1]hexanyl)-N-[1-(4-bromophenyl)-2-oxo-2-(1-phenylethylamino)ethyl]-3-(4-methoxyphenyl)propanamide?
The InChIKey is PNVYIHLXCAEOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35BrN2O3/c1-22(25-6-4-3-5-7-25)34-31(37)30(26-11-13-27(33)14-12-26)35(32-19-18-24(20-32)21-32)29(36)17-10-23-8-15-28(38-2)16-9-23/h3-9,11-16,22,24,30H,10,17-21H2,1-2H3,(H,34,37).
What are the key properties of N-(1-bicyclo[2.1.1]hexanyl)-N-[1-(4-bromophenyl)-2-oxo-2-(1-phenylethylamino)ethyl]-3-(4-methoxyphenyl)propanamide?
N-(1-bicyclo[2.1.1]hexanyl)-N-[1-(4-bromophenyl)-2-oxo-2-(1-phenylethylamino)ethyl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 575.55 g/mol, XLogP of 6.78, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bicyclo[2.1.1]hexanyl)-N-[1-(4-bromophenyl)-2-oxo-2-(1-phenylethylamino)ethyl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 176687294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).