N-[1-(2-benzylanilino)-1-oxo-3-phenylpropan-2-yl]-3-bromobenzamide

C29H25BrN2O2 — CID 4990800

IUPACN-[1-(2-benzylanilino)-1-oxo-3-phenylpropan-2-yl]-3-bromobenzamide
SMILESO=C(NC(Cc1ccccc1)C(=O)Nc1ccccc1Cc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C29H25BrN2O2/c30-25-16-9-15-24(20-25)28(33)32-27(19-22-12-5-2-6-13-22)29(34)31-26-17-8-7-14-23(26)18-21-10-3-1-4-11-21/h1-17,20,27H,18-19H2,(H,31,34)(H,32,33)
InChIKeyGJRBFLXGQQJQNF-UHFFFAOYSA-N
MW513.44 g/mol
LogP6.02
Rot. Bonds8

About N-[1-(2-benzylanilino)-1-oxo-3-phenylpropan-2-yl]-3-bromobenzamide

N-[1-(2-benzylanilino)-1-oxo-3-phenylpropan-2-yl]-3-bromobenzamide (PubChem CID 4990800) has the molecular formula C29H25BrN2O2 and a molecular weight of 513.44 g/mol. Its IUPAC name is N-[1-(2-benzylanilino)-1-oxo-3-phenylpropan-2-yl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[1-(2-benzylanilino)-1-oxo-3-phenylpropan-2-yl]-3-bromobenzamide
PubChem CID4990800
Molecular FormulaC29H25BrN2O2
Molecular Weight513.44 g/mol
Exact Mass512.11
IUPAC NameN-[1-(2-benzylanilino)-1-oxo-3-phenylpropan-2-yl]-3-bromobenzamide
SMILESO=C(NC(Cc1ccccc1)C(=O)Nc1ccccc1Cc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C29H25BrN2O2/c30-25-16-9-15-24(20-25)28(33)32-27(19-22-12-5-2-6-13-22)29(34)31-26-17-8-7-14-23(26)18-21-10-3-1-4-11-21/h1-17,20,27H,18-19H2,(H,31,34)(H,32,33)
InChIKeyGJRBFLXGQQJQNF-UHFFFAOYSA-N
XLogP6.02
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.44
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2-benzylanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 3872811
3-bromo-N-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 74170896
3-[(2-benzamido-3-phenylpropanoyl)amino]-N-hydroxybenzamide
CID 178016044
2-(benzylcarbamoylamino)-N-(2-benzylphenyl)-3-phenylpropanamide
CID 42696556
N-(2-benzylphenyl)-3-phenyl-2-[(2-phenylmethoxyacetyl)amino]propanamide
CID 42702726
2-[2-[(3-bromobenzoyl)amino]phenyl]acetic acid
CID 62537049
3-bromo-N-(1-chloro-3-phenylpropan-2-yl)benzamide
CID 114300382
2-benzamido-N-[(2S)-1-(2-bromoanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 2173066
N-[1-(2,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42725017
N-[1-[2-(fluoromethoxy)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 118296459
3-bromo-N-(4-phenylbutan-2-yl)benzamide
CID 2900387
3-bromo-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 880257

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-benzylanilino)-1-oxo-3-phenylpropan-2-yl]-3-bromobenzamide?
The IUPAC name of N-[1-(2-benzylanilino)-1-oxo-3-phenylpropan-2-yl]-3-bromobenzamide (CID 4990800) is N-[1-(2-benzylanilino)-1-oxo-3-phenylpropan-2-yl]-3-bromobenzamide.
What is the SMILES notation for N-[1-(2-benzylanilino)-1-oxo-3-phenylpropan-2-yl]-3-bromobenzamide?
The canonical SMILES for N-[1-(2-benzylanilino)-1-oxo-3-phenylpropan-2-yl]-3-bromobenzamide is O=C(NC(Cc1ccccc1)C(=O)Nc1ccccc1Cc1ccccc1)c1cccc(Br)c1.
What is the InChIKey of N-[1-(2-benzylanilino)-1-oxo-3-phenylpropan-2-yl]-3-bromobenzamide?
The InChIKey is GJRBFLXGQQJQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrN2O2/c30-25-16-9-15-24(20-25)28(33)32-27(19-22-12-5-2-6-13-22)29(34)31-26-17-8-7-14-23(26)18-21-10-3-1-4-11-21/h1-17,20,27H,18-19H2,(H,31,34)(H,32,33).
What are the key properties of N-[1-(2-benzylanilino)-1-oxo-3-phenylpropan-2-yl]-3-bromobenzamide?
N-[1-(2-benzylanilino)-1-oxo-3-phenylpropan-2-yl]-3-bromobenzamide has a molecular weight of 513.44 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-benzylanilino)-1-oxo-3-phenylpropan-2-yl]-3-bromobenzamide is sourced from PubChem (CID 4990800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).