2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide

C30H34ClN3O2 — CID 93128322

IUPAC2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide
SMILESC[C@H](c1ccccc1)N(Cc1cc(NC(=O)C2CCCC2)ccc1N(C)C)C(=O)c1ccccc1Cl
InChIInChI=1S/C30H34ClN3O2/c1-21(22-11-5-4-6-12-22)34(30(36)26-15-9-10-16-27(26)31)20-24-19-25(17-18-28(24)33(2)3)32-29(35)23-13-7-8-14-23/h4-6,9-12,15-19,21,23H,7-8,13-14,20H2,1-3H3,(H,32,35)/t21-/m1/s1
InChIKeyAACRWKAQOLHORG-OAQYLSRUSA-N
MW504.07 g/mol
LogP6.94
Rot. Bonds8

About 2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide

2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide (PubChem CID 93128322) has the molecular formula C30H34ClN3O2 and a molecular weight of 504.07 g/mol. Its IUPAC name is 2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide
PubChem CID93128322
Molecular FormulaC30H34ClN3O2
Molecular Weight504.07 g/mol
Exact Mass503.23
IUPAC Name2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide
SMILESC[C@H](c1ccccc1)N(Cc1cc(NC(=O)C2CCCC2)ccc1N(C)C)C(=O)c1ccccc1Cl
InChIInChI=1S/C30H34ClN3O2/c1-21(22-11-5-4-6-12-22)34(30(36)26-15-9-10-16-27(26)31)20-24-19-25(17-18-28(24)33(2)3)32-29(35)23-13-7-8-14-23/h4-6,9-12,15-19,21,23H,7-8,13-14,20H2,1-3H3,(H,32,35)/t21-/m1/s1
InChIKeyAACRWKAQOLHORG-OAQYLSRUSA-N
XLogP6.94
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.07
LogP ≤ 56.94
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-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93128311
2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93128317
2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128603
2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128597
2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 93128314
2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-cyclohexylbenzamide
CID 46138113
N-[4-(dimethylamino)-3-[[(2-methoxyacetyl)-(1-phenylethyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 46138710
2-chloro-N-[3-[[cyclopropanecarbonyl-[(1S)-1-phenylethyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide
CID 93128344
N-[4-(dimethylamino)-3-[[[(1R)-1-phenylethyl]-(2-thiophen-2-ylacetyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 93129397
2-chloro-N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93128364
2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-(1-phenylethyl)amino]methyl]phenyl]benzamide
CID 42816527
2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)benzamide
CID 46138326

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide?
The IUPAC name of 2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide (CID 93128322) is 2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide?
The canonical SMILES for 2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide is C[C@H](c1ccccc1)N(Cc1cc(NC(=O)C2CCCC2)ccc1N(C)C)C(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide?
The InChIKey is AACRWKAQOLHORG-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H34ClN3O2/c1-21(22-11-5-4-6-12-22)34(30(36)26-15-9-10-16-27(26)31)20-24-19-25(17-18-28(24)33(2)3)32-29(35)23-13-7-8-14-23/h4-6,9-12,15-19,21,23H,7-8,13-14,20H2,1-3H3,(H,32,35)/t21-/m1/s1.
What are the key properties of 2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide?
2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide has a molecular weight of 504.07 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide is sourced from PubChem (CID 93128322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).