N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-(dimethylamino)benzamide

C23H25ClN2O2 — CID 90769703

IUPACN-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)N[C@H]2CCCC(O)(C#Cc3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C23H25ClN2O2/c1-26(2)21-10-8-18(9-11-21)22(27)25-20-7-4-13-23(28,16-20)14-12-17-5-3-6-19(24)15-17/h3,5-6,8-11,15,20,28H,4,7,13,16H2,1-2H3,(H,25,27)/t20-,23?/m0/s1
InChIKeyFYXKJFAHICHKRR-AJZOCDQUSA-N
MW396.92 g/mol
LogP3.86
Rot. Bonds3

About N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-(dimethylamino)benzamide

N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-(dimethylamino)benzamide (PubChem CID 90769703) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-(dimethylamino)benzamide
PubChem CID90769703
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC NameN-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)N[C@H]2CCCC(O)(C#Cc3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C23H25ClN2O2/c1-26(2)21-10-8-18(9-11-21)22(27)25-20-7-4-13-23(28,16-20)14-12-17-5-3-6-19(24)15-17/h3,5-6,8-11,15,20,28H,4,7,13,16H2,1-2H3,(H,25,27)/t20-,23?/m0/s1
InChIKeyFYXKJFAHICHKRR-AJZOCDQUSA-N
XLogP3.86
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-methylbenzamide
CID 11960231
N-[(1R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-3-carboxamide
CID 91160033
N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide
CID 66869412
N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-fluorobenzamide
CID 91256889
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-methylpyridine-3-carboxamide
CID 66869418
2-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-3-carboxamide;6-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-3-carboxamide
CID 161152047
1,3-benzodioxol-2-yl N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
CID 68618718
(5-methylpyrazin-2-yl) N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
CID 68619248
N-[(1R,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]acetamide
CID 25257609
1,2-oxazol-5-yl N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
CID 68618684
(1R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexane-1-carboxamide
CID 91479889
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-(2-phenylmethoxyethoxy)acetamide
CID 66869398

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-(dimethylamino)benzamide (CID 90769703) is N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-(dimethylamino)benzamide is CN(C)c1ccc(C(=O)N[C@H]2CCCC(O)(C#Cc3cccc(Cl)c3)C2)cc1.
What is the InChIKey of N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-(dimethylamino)benzamide?
The InChIKey is FYXKJFAHICHKRR-AJZOCDQUSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c1-26(2)21-10-8-18(9-11-21)22(27)25-20-7-4-13-23(28,16-20)14-12-17-5-3-6-19(24)15-17/h3,5-6,8-11,15,20,28H,4,7,13,16H2,1-2H3,(H,25,27)/t20-,23?/m0/s1.
What are the key properties of N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-(dimethylamino)benzamide?
N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-(dimethylamino)benzamide has a molecular weight of 396.92 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 90769703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).