2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide

C29H34ClN3O2 — CID 93128314

IUPAC2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide
SMILESCC(C)CC(=O)Nc1ccc(N(C)C)c(CN(C(=O)c2ccccc2Cl)[C@H](C)c2ccccc2)c1
InChIInChI=1S/C29H34ClN3O2/c1-20(2)17-28(34)31-24-15-16-27(32(4)5)23(18-24)19-33(21(3)22-11-7-6-8-12-22)29(35)25-13-9-10-14-26(25)30/h6-16,18,20-21H,17,19H2,1-5H3,(H,31,34)/t21-/m1/s1
InChIKeyQYWNQGAAFXOSAQ-OAQYLSRUSA-N
MW492.06 g/mol
LogP6.79
Rot. Bonds9

About 2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide

2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide (PubChem CID 93128314) has the molecular formula C29H34ClN3O2 and a molecular weight of 492.06 g/mol. Its IUPAC name is 2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide
PubChem CID93128314
Molecular FormulaC29H34ClN3O2
Molecular Weight492.06 g/mol
Exact Mass491.23
IUPAC Name2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide
SMILESCC(C)CC(=O)Nc1ccc(N(C)C)c(CN(C(=O)c2ccccc2Cl)[C@H](C)c2ccccc2)c1
InChIInChI=1S/C29H34ClN3O2/c1-20(2)17-28(34)31-24-15-16-27(32(4)5)23(18-24)19-33(21(3)22-11-7-6-8-12-22)29(35)25-13-9-10-14-26(25)30/h6-16,18,20-21H,17,19H2,1-5H3,(H,31,34)/t21-/m1/s1
InChIKeyQYWNQGAAFXOSAQ-OAQYLSRUSA-N
XLogP6.79
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.06
LogP ≤ 56.79
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-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93128317
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-[[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-[3-[[cyclopropanecarbonyl-[(1S)-1-phenylethyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide
CID 93128344
N-[[5-[(2-chloroacetyl)amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-(1-phenylethyl)propanamide
CID 46111076
2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128597
N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide
CID 93128295
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128283
2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128603
N-[[5-[[(2R)-2-chloropropanoyl]amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-[(1R)-1-phenylethyl]propanamide
CID 93019446

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide?
The IUPAC name of 2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide (CID 93128314) is 2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide?
The canonical SMILES for 2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide is CC(C)CC(=O)Nc1ccc(N(C)C)c(CN(C(=O)c2ccccc2Cl)[C@H](C)c2ccccc2)c1.
What is the InChIKey of 2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide?
The InChIKey is QYWNQGAAFXOSAQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H34ClN3O2/c1-20(2)17-28(34)31-24-15-16-27(32(4)5)23(18-24)19-33(21(3)22-11-7-6-8-12-22)29(35)25-13-9-10-14-26(25)30/h6-16,18,20-21H,17,19H2,1-5H3,(H,31,34)/t21-/m1/s1.
What are the key properties of 2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide?
2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide has a molecular weight of 492.06 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide is sourced from PubChem (CID 93128314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).