N-[3-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]-2-bromobenzamide

C28H27BrN4O2 — CID 23768602

IUPACN-[3-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]-2-bromobenzamide
SMILESN#Cc1ccc(C(=O)N(Cc2cccc(NC(=O)c3ccccc3Br)c2)C2CCC(N)CC2)cc1
InChIInChI=1S/C28H27BrN4O2/c29-26-7-2-1-6-25(26)27(34)32-23-5-3-4-20(16-23)18-33(24-14-12-22(31)13-15-24)28(35)21-10-8-19(17-30)9-11-21/h1-11,16,22,24H,12-15,18,31H2,(H,32,34)
InChIKeySYSHZYRXGNQBGW-UHFFFAOYSA-N
MW531.45 g/mol
LogP5.49
Rot. Bonds6

About N-[3-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]-2-bromobenzamide

N-[3-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]-2-bromobenzamide (PubChem CID 23768602) has the molecular formula C28H27BrN4O2 and a molecular weight of 531.45 g/mol. Its IUPAC name is N-[3-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[3-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]-2-bromobenzamide
PubChem CID23768602
Molecular FormulaC28H27BrN4O2
Molecular Weight531.45 g/mol
Exact Mass530.13
IUPAC NameN-[3-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]-2-bromobenzamide
SMILESN#Cc1ccc(C(=O)N(Cc2cccc(NC(=O)c3ccccc3Br)c2)C2CCC(N)CC2)cc1
InChIInChI=1S/C28H27BrN4O2/c29-26-7-2-1-6-25(26)27(34)32-23-5-3-4-20(16-23)18-33(24-14-12-22(31)13-15-24)28(35)21-10-8-19(17-30)9-11-21/h1-11,16,22,24H,12-15,18,31H2,(H,32,34)
InChIKeySYSHZYRXGNQBGW-UHFFFAOYSA-N
XLogP5.49
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.45
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[(4-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide
CID 23913264
N-[3-[[(2-aminocyclohexyl)-benzoylamino]methyl]phenyl]-2-bromobenzamide
CID 23820528
benzyl N-[4-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamate
CID 23906844
N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-4-cyanobenzamide
CID 23850744
N-(2-aminocyclohexyl)-N-[[3-[(4-cyanobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide
CID 23934541
N-(4-aminocyclohexyl)-3,5-difluoro-N-[[3-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide
CID 23995638
N-[4-[[(4-aminocyclohexyl)-benzoylamino]methyl]phenyl]benzamide
CID 23913041
N-(4-aminocyclohexyl)-N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-3,5-difluorobenzamide
CID 23762833
N-[3-[[(3-amino-2,2-dimethylpropyl)-benzoylamino]methyl]phenyl]-2-bromobenzamide
CID 23969364
N-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 23884328
N-(3-amino-2,2-dimethylpropyl)-4-cyano-N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]benzamide
CID 23986790
2-bromo-N-[4-(3-cyanoanilino)phenyl]benzamide
CID 112989936

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]-2-bromobenzamide?
The IUPAC name of N-[3-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]-2-bromobenzamide (CID 23768602) is N-[3-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]-2-bromobenzamide.
What is the SMILES notation for N-[3-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]-2-bromobenzamide?
The canonical SMILES for N-[3-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]-2-bromobenzamide is N#Cc1ccc(C(=O)N(Cc2cccc(NC(=O)c3ccccc3Br)c2)C2CCC(N)CC2)cc1.
What is the InChIKey of N-[3-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]-2-bromobenzamide?
The InChIKey is SYSHZYRXGNQBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN4O2/c29-26-7-2-1-6-25(26)27(34)32-23-5-3-4-20(16-23)18-33(24-14-12-22(31)13-15-24)28(35)21-10-8-19(17-30)9-11-21/h1-11,16,22,24H,12-15,18,31H2,(H,32,34).
What are the key properties of N-[3-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]-2-bromobenzamide?
N-[3-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]-2-bromobenzamide has a molecular weight of 531.45 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]-2-bromobenzamide is sourced from PubChem (CID 23768602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).