N-[3-[[(2-aminocyclohexyl)-benzoylamino]methyl]phenyl]-2-bromobenzamide

C27H28BrN3O2 — CID 23820528

IUPACN-[3-[[(2-aminocyclohexyl)-benzoylamino]methyl]phenyl]-2-bromobenzamide
SMILESNC1CCCCC1N(Cc1cccc(NC(=O)c2ccccc2Br)c1)C(=O)c1ccccc1
InChIInChI=1S/C27H28BrN3O2/c28-23-14-5-4-13-22(23)26(32)30-21-12-8-9-19(17-21)18-31(25-16-7-6-15-24(25)29)27(33)20-10-2-1-3-11-20/h1-5,8-14,17,24-25H,6-7,15-16,18,29H2,(H,30,32)
InChIKeyJHCSRMOLJIDJFQ-UHFFFAOYSA-N
MW506.44 g/mol
LogP5.61
Rot. Bonds6

About N-[3-[[(2-aminocyclohexyl)-benzoylamino]methyl]phenyl]-2-bromobenzamide

N-[3-[[(2-aminocyclohexyl)-benzoylamino]methyl]phenyl]-2-bromobenzamide (PubChem CID 23820528) has the molecular formula C27H28BrN3O2 and a molecular weight of 506.44 g/mol. Its IUPAC name is N-[3-[[(2-aminocyclohexyl)-benzoylamino]methyl]phenyl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[3-[[(2-aminocyclohexyl)-benzoylamino]methyl]phenyl]-2-bromobenzamide
PubChem CID23820528
Molecular FormulaC27H28BrN3O2
Molecular Weight506.44 g/mol
Exact Mass505.14
IUPAC NameN-[3-[[(2-aminocyclohexyl)-benzoylamino]methyl]phenyl]-2-bromobenzamide
SMILESNC1CCCCC1N(Cc1cccc(NC(=O)c2ccccc2Br)c1)C(=O)c1ccccc1
InChIInChI=1S/C27H28BrN3O2/c28-23-14-5-4-13-22(23)26(32)30-21-12-8-9-19(17-21)18-31(25-16-7-6-15-24(25)29)27(33)20-10-2-1-3-11-20/h1-5,8-14,17,24-25H,6-7,15-16,18,29H2,(H,30,32)
InChIKeyJHCSRMOLJIDJFQ-UHFFFAOYSA-N
XLogP5.61
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.44
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[[(4-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide
CID 23913264
N-[3-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]-2-bromobenzamide
CID 23768602
N-(2-aminocyclohexyl)-N-[[3-[(3-chlorobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide
CID 23855461
N-(2-aminocyclohexyl)-N-[(4-benzamidophenyl)methyl]-3-fluorobenzamide
CID 23904820
N-[3-[[(3-amino-2,2-dimethylpropyl)-benzoylamino]methyl]phenyl]-2-bromobenzamide
CID 23969364
N-(2-aminocyclohexyl)-N-[[3-[(4-cyanobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide
CID 23934541
N-[(3-acetamidophenyl)methyl]-N-(2-aminocyclohexyl)cyclohexanecarboxamide
CID 23790905
N-[2-[[(2-aminocyclohexyl)-benzoylamino]methyl]phenyl]-3-fluorobenzamide
CID 23960191
N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide
CID 23799827
[(1S,2S)-2-aminocyclohexyl]-benzylcarbamic acid
CID 91447786
N-[4-[[(2-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 23796763
2-bromo-N-[3-(dipropylcarbamoyl)phenyl]benzamide
CID 26162225

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2-aminocyclohexyl)-benzoylamino]methyl]phenyl]-2-bromobenzamide?
The IUPAC name of N-[3-[[(2-aminocyclohexyl)-benzoylamino]methyl]phenyl]-2-bromobenzamide (CID 23820528) is N-[3-[[(2-aminocyclohexyl)-benzoylamino]methyl]phenyl]-2-bromobenzamide.
What is the SMILES notation for N-[3-[[(2-aminocyclohexyl)-benzoylamino]methyl]phenyl]-2-bromobenzamide?
The canonical SMILES for N-[3-[[(2-aminocyclohexyl)-benzoylamino]methyl]phenyl]-2-bromobenzamide is NC1CCCCC1N(Cc1cccc(NC(=O)c2ccccc2Br)c1)C(=O)c1ccccc1.
What is the InChIKey of N-[3-[[(2-aminocyclohexyl)-benzoylamino]methyl]phenyl]-2-bromobenzamide?
The InChIKey is JHCSRMOLJIDJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O2/c28-23-14-5-4-13-22(23)26(32)30-21-12-8-9-19(17-21)18-31(25-16-7-6-15-24(25)29)27(33)20-10-2-1-3-11-20/h1-5,8-14,17,24-25H,6-7,15-16,18,29H2,(H,30,32).
What are the key properties of N-[3-[[(2-aminocyclohexyl)-benzoylamino]methyl]phenyl]-2-bromobenzamide?
N-[3-[[(2-aminocyclohexyl)-benzoylamino]methyl]phenyl]-2-bromobenzamide has a molecular weight of 506.44 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2-aminocyclohexyl)-benzoylamino]methyl]phenyl]-2-bromobenzamide is sourced from PubChem (CID 23820528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).