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

C29H32ClN3O2 — CID 93128311

IUPAC2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@@H](c1ccccc1)N(Cc1cc(NC(=O)C2CCC2)ccc1N(C)C)C(=O)c1ccccc1Cl
InChIInChI=1S/C29H32ClN3O2/c1-20(21-10-5-4-6-11-21)33(29(35)25-14-7-8-15-26(25)30)19-23-18-24(16-17-27(23)32(2)3)31-28(34)22-12-9-13-22/h4-8,10-11,14-18,20,22H,9,12-13,19H2,1-3H3,(H,31,34)/t20-/m0/s1
InChIKeyFWPJCSGHZBEITO-FQEVSTJZSA-N
MW490.05 g/mol
LogP6.55
Rot. Bonds8

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

2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 93128311) has the molecular formula C29H32ClN3O2 and a molecular weight of 490.05 g/mol. Its IUPAC name is 2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID93128311
Molecular FormulaC29H32ClN3O2
Molecular Weight490.05 g/mol
Exact Mass489.22
IUPAC Name2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@@H](c1ccccc1)N(Cc1cc(NC(=O)C2CCC2)ccc1N(C)C)C(=O)c1ccccc1Cl
InChIInChI=1S/C29H32ClN3O2/c1-20(21-10-5-4-6-11-21)33(29(35)25-14-7-8-15-26(25)30)19-23-18-24(16-17-27(23)32(2)3)31-28(34)22-12-9-13-22/h4-8,10-11,14-18,20,22H,9,12-13,19H2,1-3H3,(H,31,34)/t20-/m0/s1
InChIKeyFWPJCSGHZBEITO-FQEVSTJZSA-N
XLogP6.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.05
LogP ≤ 56.55
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-(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
N-[4-(dimethylamino)-3-[[(2-methoxyacetyl)-(1-phenylethyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 46138710
2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-cyclohexylbenzamide
CID 46138113
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-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)benzamide
CID 46138326
N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 93129419

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide (CID 93128311) is 2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide is C[C@@H](c1ccccc1)N(Cc1cc(NC(=O)C2CCC2)ccc1N(C)C)C(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is FWPJCSGHZBEITO-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H32ClN3O2/c1-20(21-10-5-4-6-11-21)33(29(35)25-14-7-8-15-26(25)30)19-23-18-24(16-17-27(23)32(2)3)31-28(34)22-12-9-13-22/h4-8,10-11,14-18,20,22H,9,12-13,19H2,1-3H3,(H,31,34)/t20-/m0/s1.
What are the key properties of 2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide?
2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 490.05 g/mol, XLogP of 6.55, 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-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 93128311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).