2-chloro-N-[3-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide

C29H32ClN3O2 — CID 93128986

IUPAC2-chloro-N-[3-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide
SMILESCC[C@H](C(=O)N(Cc1cc(NC(=O)c2ccccc2Cl)ccc1N(C)C)C1CC1)c1ccccc1
InChIInChI=1S/C29H32ClN3O2/c1-4-24(20-10-6-5-7-11-20)29(35)33(23-15-16-23)19-21-18-22(14-17-27(21)32(2)3)31-28(34)25-12-8-9-13-26(25)30/h5-14,17-18,23-24H,4,15-16,19H2,1-3H3,(H,31,34)/t24-/m0/s1
InChIKeyLXHIANJPDFAUCZ-DEOSSOPVSA-N
MW490.05 g/mol
LogP6.34
Rot. Bonds9

About 2-chloro-N-[3-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide

2-chloro-N-[3-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide (PubChem CID 93128986) has the molecular formula C29H32ClN3O2 and a molecular weight of 490.05 g/mol. Its IUPAC name is 2-chloro-N-[3-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide
PubChem CID93128986
Molecular FormulaC29H32ClN3O2
Molecular Weight490.05 g/mol
Exact Mass489.22
IUPAC Name2-chloro-N-[3-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide
SMILESCC[C@H](C(=O)N(Cc1cc(NC(=O)c2ccccc2Cl)ccc1N(C)C)C1CC1)c1ccccc1
InChIInChI=1S/C29H32ClN3O2/c1-4-24(20-10-6-5-7-11-20)29(35)33(23-15-16-23)19-21-18-22(14-17-27(21)32(2)3)31-28(34)25-12-8-9-13-26(25)30/h5-14,17-18,23-24H,4,15-16,19H2,1-3H3,(H,31,34)/t24-/m0/s1
InChIKeyLXHIANJPDFAUCZ-DEOSSOPVSA-N
XLogP6.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.05
LogP ≤ 56.34
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

N-[3-[[cyclopropyl(2-phenylbutanoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide
CID 42817212
(2S)-N-cyclopropyl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-phenylbutanamide
CID 93128996
2-chloro-N-[3-[[cyclopropanecarbonyl-[(1S)-1-phenylethyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide
CID 93128344
N-[4-(dimethylamino)-3-[[3-methylbutan-2-yl(2-phenylbutanoyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 46138720
N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 93129419
N-[3-[[cyclopropylmethyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
CID 93129464
(2R)-N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-2-phenylbutanamide
CID 93129513
2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-cyclohexylbenzamide
CID 46138113
2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93128317
2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-(1-phenylethyl)amino]methyl]phenyl]benzamide
CID 42816527
(2R)-N-[[2-(dimethylamino)-5-(2-methylpropanoylamino)phenyl]methyl]-N-[(2R)-3-methylbutan-2-yl]-2-phenylbutanamide
CID 93129409
(2R)-N-[[2-(dimethylamino)-5-(2-methylpropanoylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]-2-phenylbutanamide
CID 93129407

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide (CID 93128986) is 2-chloro-N-[3-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide is CC[C@H](C(=O)N(Cc1cc(NC(=O)c2ccccc2Cl)ccc1N(C)C)C1CC1)c1ccccc1.
What is the InChIKey of 2-chloro-N-[3-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide?
The InChIKey is LXHIANJPDFAUCZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H32ClN3O2/c1-4-24(20-10-6-5-7-11-20)29(35)33(23-15-16-23)19-21-18-22(14-17-27(21)32(2)3)31-28(34)25-12-8-9-13-26(25)30/h5-14,17-18,23-24H,4,15-16,19H2,1-3H3,(H,31,34)/t24-/m0/s1.
What are the key properties of 2-chloro-N-[3-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide?
2-chloro-N-[3-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide has a molecular weight of 490.05 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide is sourced from PubChem (CID 93128986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).