(5S,7R)-3-chloro-N-[(4-methylphenyl)methyl]adamantane-1-carboxamide

C19H24ClNO — CID 7916897

IUPAC(5S,7R)-3-chloro-N-[(4-methylphenyl)methyl]adamantane-1-carboxamide
SMILESCc1ccc(CNC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1
InChIInChI=1S/C19H24ClNO/c1-13-2-4-14(5-3-13)11-21-17(22)18-7-15-6-16(8-18)10-19(20,9-15)12-18/h2-5,15-16H,6-12H2,1H3,(H,21,22)/t15-,16+,18?,19?
InChIKeyNFKNUOVIBNKZBN-CCZBSFLLSA-N
MW317.86 g/mol
LogP4.19
Rot. Bonds3

About (5S,7R)-3-chloro-N-[(4-methylphenyl)methyl]adamantane-1-carboxamide

(5S,7R)-3-chloro-N-[(4-methylphenyl)methyl]adamantane-1-carboxamide (PubChem CID 7916897) has the molecular formula C19H24ClNO and a molecular weight of 317.86 g/mol. Its IUPAC name is (5S,7R)-3-chloro-N-[(4-methylphenyl)methyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-chloro-N-[(4-methylphenyl)methyl]adamantane-1-carboxamide
PubChem CID7916897
Molecular FormulaC19H24ClNO
Molecular Weight317.86 g/mol
Exact Mass317.15
IUPAC Name(5S,7R)-3-chloro-N-[(4-methylphenyl)methyl]adamantane-1-carboxamide
SMILESCc1ccc(CNC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1
InChIInChI=1S/C19H24ClNO/c1-13-2-4-14(5-3-13)11-21-17(22)18-7-15-6-16(8-18)10-19(20,9-15)12-18/h2-5,15-16H,6-12H2,1H3,(H,21,22)/t15-,16+,18?,19?
InChIKeyNFKNUOVIBNKZBN-CCZBSFLLSA-N
XLogP4.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.86
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5R,7R)-3-chloro-N-[(4-fluorophenyl)methyl]adamantane-1-carboxamide
CID 98368951
(5S,7R)-3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]adamantane-1-carboxamide
CID 9393302
3-chloro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]adamantane-1-carboxamide
CID 45351898
(5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide
CID 2384610
(5S,7R)-3-chloro-N'-(2,4-dimethylbenzoyl)adamantane-1-carbohydrazide
CID 7808940
3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide
CID 42906238
(5S,7R)-3-chloro-N-(2,3-dimethylphenyl)adamantane-1-carboxamide
CID 7733056
(5S,7R)-3-chloro-N-[2-[2-(2,5-dimethylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide
CID 7600751
(5S,7R)-3-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]adamantane-1-carboxamide
CID 9412401
(5R,7R)-3-acetamido-N-[(4-methoxyphenyl)methyl]adamantane-1-carboxamide
CID 98422119
3-chloro-N-(3-phenylsulfanylpropyl)adamantane-1-carboxamide
CID 42892651
(5S,7S)-3-chloro-N-(3-phenylsulfanylpropyl)adamantane-1-carboxamide
CID 98643763

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-chloro-N-[(4-methylphenyl)methyl]adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-chloro-N-[(4-methylphenyl)methyl]adamantane-1-carboxamide (CID 7916897) is (5S,7R)-3-chloro-N-[(4-methylphenyl)methyl]adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-chloro-N-[(4-methylphenyl)methyl]adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-chloro-N-[(4-methylphenyl)methyl]adamantane-1-carboxamide is Cc1ccc(CNC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1.
What is the InChIKey of (5S,7R)-3-chloro-N-[(4-methylphenyl)methyl]adamantane-1-carboxamide?
The InChIKey is NFKNUOVIBNKZBN-CCZBSFLLSA-N. The full InChI is InChI=1S/C19H24ClNO/c1-13-2-4-14(5-3-13)11-21-17(22)18-7-15-6-16(8-18)10-19(20,9-15)12-18/h2-5,15-16H,6-12H2,1H3,(H,21,22)/t15-,16+,18?,19?.
What are the key properties of (5S,7R)-3-chloro-N-[(4-methylphenyl)methyl]adamantane-1-carboxamide?
(5S,7R)-3-chloro-N-[(4-methylphenyl)methyl]adamantane-1-carboxamide has a molecular weight of 317.86 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-chloro-N-[(4-methylphenyl)methyl]adamantane-1-carboxamide is sourced from PubChem (CID 7916897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).