(5R,7R)-3-(4-methylphenyl)-N-prop-2-enyladamantane-1-carboxamide

C21H27NO — CID 98185677

IUPAC(5R,7R)-3-(4-methylphenyl)-N-prop-2-enyladamantane-1-carboxamide
SMILESC=CCNC(=O)C12C[C@@H]3C[C@@H](C1)CC(c1ccc(C)cc1)(C3)C2
InChIInChI=1S/C21H27NO/c1-3-8-22-19(23)21-12-16-9-17(13-21)11-20(10-16,14-21)18-6-4-15(2)5-7-18/h3-7,16-17H,1,8-14H2,2H3,(H,22,23)/t16-,17-,20?,21?/m1/s1
InChIKeyKXNOQNYULNXYCI-FBIZOPLVSA-N
MW309.45 g/mol
LogP4.14
Rot. Bonds4

About (5R,7R)-3-(4-methylphenyl)-N-prop-2-enyladamantane-1-carboxamide

(5R,7R)-3-(4-methylphenyl)-N-prop-2-enyladamantane-1-carboxamide (PubChem CID 98185677) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is (5R,7R)-3-(4-methylphenyl)-N-prop-2-enyladamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-3-(4-methylphenyl)-N-prop-2-enyladamantane-1-carboxamide
PubChem CID98185677
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name(5R,7R)-3-(4-methylphenyl)-N-prop-2-enyladamantane-1-carboxamide
SMILESC=CCNC(=O)C12C[C@@H]3C[C@@H](C1)CC(c1ccc(C)cc1)(C3)C2
InChIInChI=1S/C21H27NO/c1-3-8-22-19(23)21-12-16-9-17(13-21)11-20(10-16,14-21)18-6-4-15(2)5-7-18/h3-7,16-17H,1,8-14H2,2H3,(H,22,23)/t16-,17-,20?,21?/m1/s1
InChIKeyKXNOQNYULNXYCI-FBIZOPLVSA-N
XLogP4.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5R,7R)-3-(4-methylphenyl)-N-prop-2-enyladamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,7R)-3-phenyl-N-prop-2-enyladamantane-1-carboxamide
CID 98185678
(5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 7312500
N-(3-aminopropyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 119408280
N-[2-(ethylamino)-2-oxoethyl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 55368467
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
(2S)-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
CID 2133286
(5R,7R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98144224
2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
CID 6591742
N-(4-methoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 2835994
N-[2-(3-methylimidazol-4-yl)ethyl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 166222098
(5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98115320

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-(4-methylphenyl)-N-prop-2-enyladamantane-1-carboxamide?
The IUPAC name of (5R,7R)-3-(4-methylphenyl)-N-prop-2-enyladamantane-1-carboxamide (CID 98185677) is (5R,7R)-3-(4-methylphenyl)-N-prop-2-enyladamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-3-(4-methylphenyl)-N-prop-2-enyladamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-3-(4-methylphenyl)-N-prop-2-enyladamantane-1-carboxamide is C=CCNC(=O)C12C[C@@H]3C[C@@H](C1)CC(c1ccc(C)cc1)(C3)C2.
What is the InChIKey of (5R,7R)-3-(4-methylphenyl)-N-prop-2-enyladamantane-1-carboxamide?
The InChIKey is KXNOQNYULNXYCI-FBIZOPLVSA-N. The full InChI is InChI=1S/C21H27NO/c1-3-8-22-19(23)21-12-16-9-17(13-21)11-20(10-16,14-21)18-6-4-15(2)5-7-18/h3-7,16-17H,1,8-14H2,2H3,(H,22,23)/t16-,17-,20?,21?/m1/s1.
What are the key properties of (5R,7R)-3-(4-methylphenyl)-N-prop-2-enyladamantane-1-carboxamide?
(5R,7R)-3-(4-methylphenyl)-N-prop-2-enyladamantane-1-carboxamide has a molecular weight of 309.45 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-(4-methylphenyl)-N-prop-2-enyladamantane-1-carboxamide is sourced from PubChem (CID 98185677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).