N-benzyl-2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(2-phenylethyl)propanamide

C31H30BrN3O2 — CID 42704142

IUPACN-benzyl-2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(2-phenylethyl)propanamide
SMILESO=C(Nc1ccccc1Br)NC(Cc1ccccc1)C(=O)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H30BrN3O2/c32-27-18-10-11-19-28(27)33-31(37)34-29(22-25-14-6-2-7-15-25)30(36)35(23-26-16-8-3-9-17-26)21-20-24-12-4-1-5-13-24/h1-19,29H,20-23H2,(H2,33,34,37)
InChIKeyVYEXJGQLVOYWNX-UHFFFAOYSA-N
MW556.50 g/mol
LogP6.45
Rot. Bonds10

About N-benzyl-2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(2-phenylethyl)propanamide

N-benzyl-2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(2-phenylethyl)propanamide (PubChem CID 42704142) has the molecular formula C31H30BrN3O2 and a molecular weight of 556.50 g/mol. Its IUPAC name is N-benzyl-2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound NameN-benzyl-2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(2-phenylethyl)propanamide
PubChem CID42704142
Molecular FormulaC31H30BrN3O2
Molecular Weight556.50 g/mol
Exact Mass555.15
IUPAC NameN-benzyl-2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(2-phenylethyl)propanamide
SMILESO=C(Nc1ccccc1Br)NC(Cc1ccccc1)C(=O)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H30BrN3O2/c32-27-18-10-11-19-28(27)33-31(37)34-29(22-25-14-6-2-7-15-25)30(36)35(23-26-16-8-3-9-17-26)21-20-24-12-4-1-5-13-24/h1-19,29H,20-23H2,(H2,33,34,37)
InChIKeyVYEXJGQLVOYWNX-UHFFFAOYSA-N
XLogP6.45
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.50
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-3-phenyl-N-(2-phenylethyl)-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]propanamide
CID 42704140
N-benzyl-2-[(3-chlorophenyl)carbamoylamino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 10229409
N-[1-[benzyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-chloro-2,2-dimethylpropanamide
CID 42704128
1-(2-bromophenyl)-3-(4-phenylbutan-2-yl)urea
CID 17217829
1-(2-bromophenyl)-3-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)urea
CID 42703097
2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 5008669
(2S)-2-[(2-bromophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61191334
1-(2-bromophenyl)-3-[1-(2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]urea
CID 46383608
N-benzyl-2-[(2,3-dichlorophenyl)carbamoylamino]-3-methyl-N-(2-phenylethyl)pentanamide
CID 42703977
(2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid
CID 107566056
(2S)-2-[(2-ethylphenyl)carbamoylamino]-3-phenylpropanoate
CID 7602326
(2R)-2-amino-N-benzyl-N-(2-phenylethyl)propanamide
CID 78973061

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(2-phenylethyl)propanamide?
The IUPAC name of N-benzyl-2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(2-phenylethyl)propanamide (CID 42704142) is N-benzyl-2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(2-phenylethyl)propanamide.
What is the SMILES notation for N-benzyl-2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(2-phenylethyl)propanamide?
The canonical SMILES for N-benzyl-2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(2-phenylethyl)propanamide is O=C(Nc1ccccc1Br)NC(Cc1ccccc1)C(=O)N(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(2-phenylethyl)propanamide?
The InChIKey is VYEXJGQLVOYWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BrN3O2/c32-27-18-10-11-19-28(27)33-31(37)34-29(22-25-14-6-2-7-15-25)30(36)35(23-26-16-8-3-9-17-26)21-20-24-12-4-1-5-13-24/h1-19,29H,20-23H2,(H2,33,34,37).
What are the key properties of N-benzyl-2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(2-phenylethyl)propanamide?
N-benzyl-2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(2-phenylethyl)propanamide has a molecular weight of 556.50 g/mol, XLogP of 6.45, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 42704142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).