2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide

C28H30ClN3O2 — CID 93128317

IUPAC2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@@H](c1ccccc1)N(Cc1cc(NC(=O)C2CC2)ccc1N(C)C)C(=O)c1ccccc1Cl
InChIInChI=1S/C28H30ClN3O2/c1-19(20-9-5-4-6-10-20)32(28(34)24-11-7-8-12-25(24)29)18-22-17-23(15-16-26(22)31(2)3)30-27(33)21-13-14-21/h4-12,15-17,19,21H,13-14,18H2,1-3H3,(H,30,33)/t19-/m0/s1
InChIKeyYTYFVYVQDSPLNY-IBGZPJMESA-N
MW476.02 g/mol
LogP6.16
Rot. Bonds8

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

2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 93128317) has the molecular formula C28H30ClN3O2 and a molecular weight of 476.02 g/mol. Its IUPAC name is 2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID93128317
Molecular FormulaC28H30ClN3O2
Molecular Weight476.02 g/mol
Exact Mass475.20
IUPAC Name2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@@H](c1ccccc1)N(Cc1cc(NC(=O)C2CC2)ccc1N(C)C)C(=O)c1ccccc1Cl
InChIInChI=1S/C28H30ClN3O2/c1-19(20-9-5-4-6-10-20)32(28(34)24-11-7-8-12-25(24)29)18-22-17-23(15-16-26(22)31(2)3)30-27(33)21-13-14-21/h4-12,15-17,19,21H,13-14,18H2,1-3H3,(H,30,33)/t19-/m0/s1
InChIKeyYTYFVYVQDSPLNY-IBGZPJMESA-N
XLogP6.16
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.02
LogP ≤ 56.16
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-[(1R)-1-phenylethyl]benzamide
CID 93128322
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-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 93128314
2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128603
2-chloro-N-[3-[[cyclopropanecarbonyl-[(1S)-1-phenylethyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide
CID 93128344
2-chloro-N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93128364
N-[4-(dimethylamino)-3-[[(2-methoxyacetyl)-(1-phenylethyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 46138710
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-cyclohexylbenzamide
CID 46138113
N-[4-(dimethylamino)-3-[[[(1R)-1-phenylethyl]-(2-thiophen-2-ylacetyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 93129397
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-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide (CID 93128317) is 2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide is C[C@@H](c1ccccc1)N(Cc1cc(NC(=O)C2CC2)ccc1N(C)C)C(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is YTYFVYVQDSPLNY-IBGZPJMESA-N. The full InChI is InChI=1S/C28H30ClN3O2/c1-19(20-9-5-4-6-10-20)32(28(34)24-11-7-8-12-25(24)29)18-22-17-23(15-16-26(22)31(2)3)30-27(33)21-13-14-21/h4-12,15-17,19,21H,13-14,18H2,1-3H3,(H,30,33)/t19-/m0/s1.
What are the key properties of 2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide?
2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 476.02 g/mol, XLogP of 6.16, 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-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 93128317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).