N-(2-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-4-cyanobenzamide

C27H31ClN4O2 — CID 23879579

IUPACN-(2-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)N(Cc2cc(NC(=O)C3CCCC3)ccc2Cl)C2CCCCC2N)cc1
InChIInChI=1S/C27H31ClN4O2/c28-23-14-13-22(31-26(33)19-5-1-2-6-19)15-21(23)17-32(25-8-4-3-7-24(25)30)27(34)20-11-9-18(16-29)10-12-20/h9-15,19,24-25H,1-8,17,30H2,(H,31,33)
InChIKeyFMEJFCGFWPGHAE-UHFFFAOYSA-N
MW479.02 g/mol
LogP5.25
Rot. Bonds6

About N-(2-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-4-cyanobenzamide

N-(2-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-4-cyanobenzamide (PubChem CID 23879579) has the molecular formula C27H31ClN4O2 and a molecular weight of 479.02 g/mol. Its IUPAC name is N-(2-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-(2-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-4-cyanobenzamide
PubChem CID23879579
Molecular FormulaC27H31ClN4O2
Molecular Weight479.02 g/mol
Exact Mass478.21
IUPAC NameN-(2-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)N(Cc2cc(NC(=O)C3CCCC3)ccc2Cl)C2CCCCC2N)cc1
InChIInChI=1S/C27H31ClN4O2/c28-23-14-13-22(31-26(33)19-5-1-2-6-19)15-21(23)17-32(25-8-4-3-7-24(25)30)27(34)20-11-9-18(16-29)10-12-20/h9-15,19,24-25H,1-8,17,30H2,(H,31,33)
InChIKeyFMEJFCGFWPGHAE-UHFFFAOYSA-N
XLogP5.25
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.02
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[acetyl-(2-aminocyclohexyl)amino]methyl]-4-chlorophenyl]cyclopentanecarboxamide
CID 23908761
N-[3-[[(2-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]-4-chlorophenyl]cyclopropanecarboxamide
CID 23739109
N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclohexanecarbonylamino)phenyl]methyl]-4-cyanobenzamide
CID 23848981
N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-4-cyanobenzamide
CID 23850744
N-(2-aminocyclohexyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-3,5-difluorobenzamide
CID 23912042
N-[3-[[(2-aminocyclohexyl)-(4-methoxybenzoyl)amino]methyl]-4-chlorophenyl]morpholine-4-carboxamide
CID 23856210
N-(4-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-3-fluorobenzamide
CID 23935406
N-(2-aminocyclohexyl)-N-[[3-[(4-cyanobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide
CID 23934541
N-[3-[[(2-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]-4-chlorophenyl]-3-chlorobenzamide
CID 23907684
N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-amino-2,2-dimethylpropyl)-4-cyanobenzamide
CID 23938506
N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-aminopropyl)-4-cyanobenzamide
CID 23910539
N-(3-amino-2,2-dimethylpropyl)-4-cyano-N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]benzamide
CID 23986790

Frequently Asked Questions

What is the IUPAC name of N-(2-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-4-cyanobenzamide?
The IUPAC name of N-(2-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-4-cyanobenzamide (CID 23879579) is N-(2-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-4-cyanobenzamide.
What is the SMILES notation for N-(2-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-4-cyanobenzamide?
The canonical SMILES for N-(2-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-4-cyanobenzamide is N#Cc1ccc(C(=O)N(Cc2cc(NC(=O)C3CCCC3)ccc2Cl)C2CCCCC2N)cc1.
What is the InChIKey of N-(2-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-4-cyanobenzamide?
The InChIKey is FMEJFCGFWPGHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O2/c28-23-14-13-22(31-26(33)19-5-1-2-6-19)15-21(23)17-32(25-8-4-3-7-24(25)30)27(34)20-11-9-18(16-29)10-12-20/h9-15,19,24-25H,1-8,17,30H2,(H,31,33).
What are the key properties of N-(2-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-4-cyanobenzamide?
N-(2-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-4-cyanobenzamide has a molecular weight of 479.02 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-4-cyanobenzamide is sourced from PubChem (CID 23879579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).