N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclohexanecarbonylamino)phenyl]methyl]-4-cyanobenzamide

C27H33ClN4O2 — CID 23848981

IUPACN-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclohexanecarbonylamino)phenyl]methyl]-4-cyanobenzamide
SMILESCC(C)(CN)CN(Cc1cc(NC(=O)C2CCCCC2)ccc1Cl)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C27H33ClN4O2/c1-27(2,17-30)18-32(26(34)21-10-8-19(15-29)9-11-21)16-22-14-23(12-13-24(22)28)31-25(33)20-6-4-3-5-7-20/h8-14,20H,3-7,16-18,30H2,1-2H3,(H,31,33)
InChIKeyUFVDFYZDEQCXGJ-UHFFFAOYSA-N
MW481.04 g/mol
LogP5.36
Rot. Bonds8

About N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclohexanecarbonylamino)phenyl]methyl]-4-cyanobenzamide

N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclohexanecarbonylamino)phenyl]methyl]-4-cyanobenzamide (PubChem CID 23848981) has the molecular formula C27H33ClN4O2 and a molecular weight of 481.04 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclohexanecarbonylamino)phenyl]methyl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclohexanecarbonylamino)phenyl]methyl]-4-cyanobenzamide
PubChem CID23848981
Molecular FormulaC27H33ClN4O2
Molecular Weight481.04 g/mol
Exact Mass480.23
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclohexanecarbonylamino)phenyl]methyl]-4-cyanobenzamide
SMILESCC(C)(CN)CN(Cc1cc(NC(=O)C2CCCCC2)ccc1Cl)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C27H33ClN4O2/c1-27(2,17-30)18-32(26(34)21-10-8-19(15-29)9-11-21)16-22-14-23(12-13-24(22)28)31-25(33)20-6-4-3-5-7-20/h8-14,20H,3-7,16-18,30H2,1-2H3,(H,31,33)
InChIKeyUFVDFYZDEQCXGJ-UHFFFAOYSA-N
XLogP5.36
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.04
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclohexanecarbonylamino)phenyl]methyl]-4-cyanobenzamide with MolForge

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Related Compounds

N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-amino-2,2-dimethylpropyl)-4-cyanobenzamide
CID 23938506
N-[3-[[(3-amino-2,2-dimethylpropyl)-(cyclopropanecarbonyl)amino]methyl]-4-chlorophenyl]cyclobutanecarboxamide
CID 23742097
N-(3-amino-2,2-dimethylpropyl)-4-cyano-N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]benzamide
CID 23986790
N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-4-cyanobenzamide
CID 23995093
N-(2-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-4-cyanobenzamide
CID 23879579
N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclopropanecarbonylamino)phenyl]methyl]-3-fluorobenzamide
CID 23795138
N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-aminopropyl)-4-cyanobenzamide
CID 23910539
N-(3-amino-2,2-dimethylpropyl)-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]benzamide
CID 23823129
N-(3-amino-2,2-dimethylpropyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 23793568
N-(3-amino-2,2-dimethylpropyl)-N-[(4-benzamidophenyl)methyl]-4-cyanobenzamide
CID 23824787
N-[3-[[(3-amino-2,2-dimethylpropyl)-benzoylamino]methyl]-4-chlorophenyl]-3-methoxybenzamide
CID 23736687
N-(3-amino-2,2-dimethylpropyl)-N-[[5-[(4-tert-butylbenzoyl)amino]-2-chlorophenyl]methyl]-3-fluorobenzamide
CID 23883500

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclohexanecarbonylamino)phenyl]methyl]-4-cyanobenzamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclohexanecarbonylamino)phenyl]methyl]-4-cyanobenzamide (CID 23848981) is N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclohexanecarbonylamino)phenyl]methyl]-4-cyanobenzamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclohexanecarbonylamino)phenyl]methyl]-4-cyanobenzamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclohexanecarbonylamino)phenyl]methyl]-4-cyanobenzamide is CC(C)(CN)CN(Cc1cc(NC(=O)C2CCCCC2)ccc1Cl)C(=O)c1ccc(C#N)cc1.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclohexanecarbonylamino)phenyl]methyl]-4-cyanobenzamide?
The InChIKey is UFVDFYZDEQCXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O2/c1-27(2,17-30)18-32(26(34)21-10-8-19(15-29)9-11-21)16-22-14-23(12-13-24(22)28)31-25(33)20-6-4-3-5-7-20/h8-14,20H,3-7,16-18,30H2,1-2H3,(H,31,33).
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclohexanecarbonylamino)phenyl]methyl]-4-cyanobenzamide?
N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclohexanecarbonylamino)phenyl]methyl]-4-cyanobenzamide has a molecular weight of 481.04 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclohexanecarbonylamino)phenyl]methyl]-4-cyanobenzamide is sourced from PubChem (CID 23848981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).