(3R)-N-[(2S)-3-(3-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-4,4-dimethyl-3-phenylpentanamide

C27H37ClN2O2 — CID 167711118

IUPAC(3R)-N-[(2S)-3-(3-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-4,4-dimethyl-3-phenylpentanamide
SMILESCCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](c2ccccc2)C(C)(C)C)N(C)C)cc1Cl
InChIInChI=1S/C27H37ClN2O2/c1-7-25(31)22-14-13-19(16-24(22)28)15-21(30(5)6)18-29-26(32)17-23(27(2,3)4)20-11-9-8-10-12-20/h8-14,16,21,23H,7,15,17-18H2,1-6H3,(H,29,32)/t21-,23-/m0/s1
InChIKeyBJJSLTQTCSNHGY-GMAHTHKFSA-N
MW457.06 g/mol
LogP5.74
Rot. Bonds10

About (3R)-N-[(2S)-3-(3-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-4,4-dimethyl-3-phenylpentanamide

(3R)-N-[(2S)-3-(3-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-4,4-dimethyl-3-phenylpentanamide (PubChem CID 167711118) has the molecular formula C27H37ClN2O2 and a molecular weight of 457.06 g/mol. Its IUPAC name is (3R)-N-[(2S)-3-(3-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-4,4-dimethyl-3-phenylpentanamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-3-(3-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-4,4-dimethyl-3-phenylpentanamide
PubChem CID167711118
Molecular FormulaC27H37ClN2O2
Molecular Weight457.06 g/mol
Exact Mass456.25
IUPAC Name(3R)-N-[(2S)-3-(3-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-4,4-dimethyl-3-phenylpentanamide
SMILESCCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](c2ccccc2)C(C)(C)C)N(C)C)cc1Cl
InChIInChI=1S/C27H37ClN2O2/c1-7-25(31)22-14-13-19(16-24(22)28)15-21(30(5)6)18-29-26(32)17-23(27(2,3)4)20-11-9-8-10-12-20/h8-14,16,21,23H,7,15,17-18H2,1-6H3,(H,29,32)/t21-,23-/m0/s1
InChIKeyBJJSLTQTCSNHGY-GMAHTHKFSA-N
XLogP5.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.06
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[(2S)-2-(diethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-4,4-dimethyl-3-phenylpentanamide
CID 167567898
4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N-methylbenzamide
CID 165405390
[2-chloro-4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]phenyl] acetate
CID 165405285
4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N,5-dimethylbenzamide
CID 165404934
4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide;(3R)-3-phenylbutanoic acid
CID 167634059
(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide
CID 165405389
N-[3-(4-amino-3-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide
CID 175526217
(3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 167631600
N-[2-(dimethylamino)-3-phenylpropyl]-3,3-dimethylbutanamide
CID 47007668
4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 167700769
4-[2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 175526182
3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(5-fluoro-2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide
CID 167580217

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-3-(3-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-4,4-dimethyl-3-phenylpentanamide?
The IUPAC name of (3R)-N-[(2S)-3-(3-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-4,4-dimethyl-3-phenylpentanamide (CID 167711118) is (3R)-N-[(2S)-3-(3-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-4,4-dimethyl-3-phenylpentanamide.
What is the SMILES notation for (3R)-N-[(2S)-3-(3-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-4,4-dimethyl-3-phenylpentanamide?
The canonical SMILES for (3R)-N-[(2S)-3-(3-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-4,4-dimethyl-3-phenylpentanamide is CCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](c2ccccc2)C(C)(C)C)N(C)C)cc1Cl.
What is the InChIKey of (3R)-N-[(2S)-3-(3-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-4,4-dimethyl-3-phenylpentanamide?
The InChIKey is BJJSLTQTCSNHGY-GMAHTHKFSA-N. The full InChI is InChI=1S/C27H37ClN2O2/c1-7-25(31)22-14-13-19(16-24(22)28)15-21(30(5)6)18-29-26(32)17-23(27(2,3)4)20-11-9-8-10-12-20/h8-14,16,21,23H,7,15,17-18H2,1-6H3,(H,29,32)/t21-,23-/m0/s1.
What are the key properties of (3R)-N-[(2S)-3-(3-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-4,4-dimethyl-3-phenylpentanamide?
(3R)-N-[(2S)-3-(3-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-4,4-dimethyl-3-phenylpentanamide has a molecular weight of 457.06 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-3-(3-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-4,4-dimethyl-3-phenylpentanamide is sourced from PubChem (CID 167711118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).