(5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide

C20H27NO — CID 98115320

IUPAC(5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)N(C)C)(C4)C2)C3)cc1
InChIInChI=1S/C20H27NO/c1-14-4-6-17(7-5-14)19-9-15-8-16(10-19)12-20(11-15,13-19)18(22)21(2)3/h4-7,15-16H,8-13H2,1-3H3/t15-,16-,19?,20?/m0/s1
InChIKeyCNWVHXWWXFHUSC-MVYVIFSASA-N
MW297.44 g/mol
LogP3.92
Rot. Bonds2

About (5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide

(5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide (PubChem CID 98115320) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is (5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide
PubChem CID98115320
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name(5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)N(C)C)(C4)C2)C3)cc1
InChIInChI=1S/C20H27NO/c1-14-4-6-17(7-5-14)19-9-15-8-16(10-19)12-20(11-15,13-19)18(22)21(2)3/h4-7,15-16H,8-13H2,1-3H3/t15-,16-,19?,20?/m0/s1
InChIKeyCNWVHXWWXFHUSC-MVYVIFSASA-N
XLogP3.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide?
The IUPAC name of (5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide (CID 98115320) is (5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide is Cc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)N(C)C)(C4)C2)C3)cc1.
What is the InChIKey of (5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide?
The InChIKey is CNWVHXWWXFHUSC-MVYVIFSASA-N. The full InChI is InChI=1S/C20H27NO/c1-14-4-6-17(7-5-14)19-9-15-8-16(10-19)12-20(11-15,13-19)18(22)21(2)3/h4-7,15-16H,8-13H2,1-3H3/t15-,16-,19?,20?/m0/s1.
What are the key properties of (5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide?
(5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide has a molecular weight of 297.44 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 98115320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).