3-chloro-N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,2-dimethylpropanamide

C27H38ClN3O2 — CID 93019428

IUPAC3-chloro-N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,2-dimethylpropanamide
SMILESC[C@H](c1ccccc1)N(Cc1cc(NC(=O)C(C)(C)CCl)ccc1N(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C27H38ClN3O2/c1-19(20-12-10-9-11-13-20)31(25(33)26(2,3)4)17-21-16-22(14-15-23(21)30(7)8)29-24(32)27(5,6)18-28/h9-16,19H,17-18H2,1-8H3,(H,29,32)/t19-/m1/s1
InChIKeyCIGARKDVKMOGLD-LJQANCHMSA-N
MW472.07 g/mol
LogP6.09
Rot. Bonds8

About 3-chloro-N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,2-dimethylpropanamide

3-chloro-N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,2-dimethylpropanamide (PubChem CID 93019428) has the molecular formula C27H38ClN3O2 and a molecular weight of 472.07 g/mol. Its IUPAC name is 3-chloro-N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,2-dimethylpropanamide
PubChem CID93019428
Molecular FormulaC27H38ClN3O2
Molecular Weight472.07 g/mol
Exact Mass471.27
IUPAC Name3-chloro-N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,2-dimethylpropanamide
SMILESC[C@H](c1ccccc1)N(Cc1cc(NC(=O)C(C)(C)CCl)ccc1N(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C27H38ClN3O2/c1-19(20-12-10-9-11-13-20)31(25(33)26(2,3)4)17-21-16-22(14-15-23(21)30(7)8)29-24(32)27(5,6)18-28/h9-16,19H,17-18H2,1-8H3,(H,29,32)/t19-/m1/s1
InChIKeyCIGARKDVKMOGLD-LJQANCHMSA-N
XLogP6.09
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.07
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[5-[(2-chloroacetyl)amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-(1-phenylethyl)propanamide
CID 46111076
N-[[5-[[(2R)-2-chloropropanoyl]amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-[(1R)-1-phenylethyl]propanamide
CID 93019446
N-[[2-(dimethylamino)-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-2,2-dimethyl-N-[(1S)-1-phenylethyl]propanamide
CID 93019429
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-2-methoxybenzamide
CID 93019440
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-4-methoxybenzamide
CID 93019418
N-[4-(dimethylamino)-3-[[[(1S)-1-phenylethyl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl]-3,3-dimethylbutanamide
CID 93129484
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide
CID 93129389
2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 93128314
N-benzyl-2,2-dimethyl-N-[(1S)-1-phenylethyl]propanamide
CID 126749944
2-chloro-N-[3-[[cyclopropanecarbonyl-[(1S)-1-phenylethyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide
CID 93128344
2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93128317
N-[3-[[tert-butylcarbamoyl(1-phenylethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 42817506

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-chloro-N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,2-dimethylpropanamide (CID 93019428) is 3-chloro-N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-chloro-N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-chloro-N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,2-dimethylpropanamide is C[C@H](c1ccccc1)N(Cc1cc(NC(=O)C(C)(C)CCl)ccc1N(C)C)C(=O)C(C)(C)C.
What is the InChIKey of 3-chloro-N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,2-dimethylpropanamide?
The InChIKey is CIGARKDVKMOGLD-LJQANCHMSA-N. The full InChI is InChI=1S/C27H38ClN3O2/c1-19(20-12-10-9-11-13-20)31(25(33)26(2,3)4)17-21-16-22(14-15-23(21)30(7)8)29-24(32)27(5,6)18-28/h9-16,19H,17-18H2,1-8H3,(H,29,32)/t19-/m1/s1.
What are the key properties of 3-chloro-N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,2-dimethylpropanamide?
3-chloro-N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 472.07 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 93019428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).