2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-cyclohexylbenzamide

C27H34ClN3O2 — CID 46138113

IUPAC2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-cyclohexylbenzamide
SMILESCN(C)c1ccc(NC(=O)C2CCC2)cc1CN(C(=O)c1ccccc1Cl)C1CCCCC1
InChIInChI=1S/C27H34ClN3O2/c1-30(2)25-16-15-21(29-26(32)19-9-8-10-19)17-20(25)18-31(22-11-4-3-5-12-22)27(33)23-13-6-7-14-24(23)28/h6-7,13-17,19,22H,3-5,8-12,18H2,1-2H3,(H,29,32)
InChIKeyZSXYLILKQNKMNL-UHFFFAOYSA-N
MW468.04 g/mol
LogP6.12
Rot. Bonds7

About 2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-cyclohexylbenzamide

2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-cyclohexylbenzamide (PubChem CID 46138113) has the molecular formula C27H34ClN3O2 and a molecular weight of 468.04 g/mol. Its IUPAC name is 2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-cyclohexylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-cyclohexylbenzamide
PubChem CID46138113
Molecular FormulaC27H34ClN3O2
Molecular Weight468.04 g/mol
Exact Mass467.23
IUPAC Name2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-cyclohexylbenzamide
SMILESCN(C)c1ccc(NC(=O)C2CCC2)cc1CN(C(=O)c1ccccc1Cl)C1CCCCC1
InChIInChI=1S/C27H34ClN3O2/c1-30(2)25-16-15-21(29-26(32)19-9-8-10-19)17-20(25)18-31(22-11-4-3-5-12-22)27(33)23-13-6-7-14-24(23)28/h6-7,13-17,19,22H,3-5,8-12,18H2,1-2H3,(H,29,32)
InChIKeyZSXYLILKQNKMNL-UHFFFAOYSA-N
XLogP6.12
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.04
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128603
N-[3-[[cyclohexyl(propanoyl)amino]methyl]-4-(dimethylamino)phenyl]cyclobutanecarboxamide
CID 42816939
2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 93128322
2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)benzamide
CID 46138326
2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93128311
2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128597
2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93128317
N-[3-[[acetyl-(2-aminocyclohexyl)amino]methyl]-4-chlorophenyl]cyclopentanecarboxamide
CID 23908761
5-(cyclopentanecarbonylamino)-2-(dimethylamino)-N,N-diethylbenzamide
CID 811746
5-(cyclohexanecarbonylamino)-2-(dimethylamino)-N-(2-methylpropyl)benzamide
CID 42747203
N-benzyl-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide
CID 42816293
2-chloro-N-[3-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide
CID 93128986

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-cyclohexylbenzamide?
The IUPAC name of 2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-cyclohexylbenzamide (CID 46138113) is 2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-cyclohexylbenzamide.
What is the SMILES notation for 2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-cyclohexylbenzamide?
The canonical SMILES for 2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-cyclohexylbenzamide is CN(C)c1ccc(NC(=O)C2CCC2)cc1CN(C(=O)c1ccccc1Cl)C1CCCCC1.
What is the InChIKey of 2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-cyclohexylbenzamide?
The InChIKey is ZSXYLILKQNKMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O2/c1-30(2)25-16-15-21(29-26(32)19-9-8-10-19)17-20(25)18-31(22-11-4-3-5-12-22)27(33)23-13-6-7-14-24(23)28/h6-7,13-17,19,22H,3-5,8-12,18H2,1-2H3,(H,29,32).
What are the key properties of 2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-cyclohexylbenzamide?
2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-cyclohexylbenzamide has a molecular weight of 468.04 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-cyclohexylbenzamide is sourced from PubChem (CID 46138113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).