N-benzyl-2-[[2-[(4-bromobenzoyl)-[(4-bromophenyl)methyl]amino]benzoyl]amino]benzamide

C35H27Br2N3O3 — CID 4022125

IUPACN-benzyl-2-[[2-[(4-bromobenzoyl)-[(4-bromophenyl)methyl]amino]benzoyl]amino]benzamide
SMILESO=C(NCc1ccccc1)c1ccccc1NC(=O)c1ccccc1N(Cc1ccc(Br)cc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C35H27Br2N3O3/c36-27-18-14-25(15-19-27)23-40(35(43)26-16-20-28(37)21-17-26)32-13-7-5-11-30(32)34(42)39-31-12-6-4-10-29(31)33(41)38-22-24-8-2-1-3-9-24/h1-21H,22-23H2,(H,38,41)(H,39,42)
InChIKeyMTWWKDPEWJRUQL-UHFFFAOYSA-N
MW697.43 g/mol
LogP8.24
Rot. Bonds9

About N-benzyl-2-[[2-[(4-bromobenzoyl)-[(4-bromophenyl)methyl]amino]benzoyl]amino]benzamide

N-benzyl-2-[[2-[(4-bromobenzoyl)-[(4-bromophenyl)methyl]amino]benzoyl]amino]benzamide (PubChem CID 4022125) has the molecular formula C35H27Br2N3O3 and a molecular weight of 697.43 g/mol. Its IUPAC name is N-benzyl-2-[[2-[(4-bromobenzoyl)-[(4-bromophenyl)methyl]amino]benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-[(4-bromobenzoyl)-[(4-bromophenyl)methyl]amino]benzoyl]amino]benzamide
PubChem CID4022125
Molecular FormulaC35H27Br2N3O3
Molecular Weight697.43 g/mol
Exact Mass695.04
IUPAC NameN-benzyl-2-[[2-[(4-bromobenzoyl)-[(4-bromophenyl)methyl]amino]benzoyl]amino]benzamide
SMILESO=C(NCc1ccccc1)c1ccccc1NC(=O)c1ccccc1N(Cc1ccc(Br)cc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C35H27Br2N3O3/c36-27-18-14-25(15-19-27)23-40(35(43)26-16-20-28(37)21-17-26)32-13-7-5-11-30(32)34(42)39-31-12-6-4-10-29(31)33(41)38-22-24-8-2-1-3-9-24/h1-21H,22-23H2,(H,38,41)(H,39,42)
InChIKeyMTWWKDPEWJRUQL-UHFFFAOYSA-N
XLogP8.24
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.43
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[(4-bromobenzoyl)amino]benzamide
CID 17256451
N-benzyl-2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]benzamide
CID 3951281
2-[(4-bromobenzoyl)-[(4-bromophenyl)methyl]amino]-N-(2,4-dimethylphenyl)benzamide
CID 3550753
N-benzyl-2-[(4-fluorobenzoyl)amino]benzamide
CID 895615
N-benzyl-4-bromo-N-phenylbenzamide
CID 15817231
2-benzamido-N-[(4-bromophenyl)methyl]-N-methylbenzamide
CID 32892148
2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]-N-phenylbenzamide
CID 5181300
N-(4-bromophenyl)-2-[(4-bromophenyl)methyl-(2-methoxybenzoyl)amino]benzamide
CID 3633923
4-[[[2-(naphthalene-2-carbonylamino)benzoyl]amino]methyl]benzoic acid
CID 90656007
N-[2-(benzylcarbamoyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100703574
N-benzyl-2-[[4-(2-phenoxyethoxy)benzoyl]amino]benzamide
CID 4952787
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]amino]-N-benzylbenzamide
CID 126032953

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-[(4-bromobenzoyl)-[(4-bromophenyl)methyl]amino]benzoyl]amino]benzamide?
The IUPAC name of N-benzyl-2-[[2-[(4-bromobenzoyl)-[(4-bromophenyl)methyl]amino]benzoyl]amino]benzamide (CID 4022125) is N-benzyl-2-[[2-[(4-bromobenzoyl)-[(4-bromophenyl)methyl]amino]benzoyl]amino]benzamide.
What is the SMILES notation for N-benzyl-2-[[2-[(4-bromobenzoyl)-[(4-bromophenyl)methyl]amino]benzoyl]amino]benzamide?
The canonical SMILES for N-benzyl-2-[[2-[(4-bromobenzoyl)-[(4-bromophenyl)methyl]amino]benzoyl]amino]benzamide is O=C(NCc1ccccc1)c1ccccc1NC(=O)c1ccccc1N(Cc1ccc(Br)cc1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of N-benzyl-2-[[2-[(4-bromobenzoyl)-[(4-bromophenyl)methyl]amino]benzoyl]amino]benzamide?
The InChIKey is MTWWKDPEWJRUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27Br2N3O3/c36-27-18-14-25(15-19-27)23-40(35(43)26-16-20-28(37)21-17-26)32-13-7-5-11-30(32)34(42)39-31-12-6-4-10-29(31)33(41)38-22-24-8-2-1-3-9-24/h1-21H,22-23H2,(H,38,41)(H,39,42).
What are the key properties of N-benzyl-2-[[2-[(4-bromobenzoyl)-[(4-bromophenyl)methyl]amino]benzoyl]amino]benzamide?
N-benzyl-2-[[2-[(4-bromobenzoyl)-[(4-bromophenyl)methyl]amino]benzoyl]amino]benzamide has a molecular weight of 697.43 g/mol, XLogP of 8.24, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-[(4-bromobenzoyl)-[(4-bromophenyl)methyl]amino]benzoyl]amino]benzamide is sourced from PubChem (CID 4022125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).