N-[2-(3-methylimidazol-4-yl)ethyl]-3-(4-methylphenyl)adamantane-1-carboxamide

C24H31N3O — CID 166222098

IUPACN-[2-(3-methylimidazol-4-yl)ethyl]-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(C23CC4CC(CC(C(=O)NCCc5cncn5C)(C4)C2)C3)cc1
InChIInChI=1S/C24H31N3O/c1-17-3-5-20(6-4-17)23-10-18-9-19(11-23)13-24(12-18,15-23)22(28)26-8-7-21-14-25-16-27(21)2/h3-6,14,16,18-19H,7-13,15H2,1-2H3,(H,26,28)
InChIKeyKCBSIPKVBXQSJF-UHFFFAOYSA-N
MW377.53 g/mol
LogP3.93
Rot. Bonds5

About N-[2-(3-methylimidazol-4-yl)ethyl]-3-(4-methylphenyl)adamantane-1-carboxamide

N-[2-(3-methylimidazol-4-yl)ethyl]-3-(4-methylphenyl)adamantane-1-carboxamide (PubChem CID 166222098) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is N-[2-(3-methylimidazol-4-yl)ethyl]-3-(4-methylphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methylimidazol-4-yl)ethyl]-3-(4-methylphenyl)adamantane-1-carboxamide
PubChem CID166222098
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC NameN-[2-(3-methylimidazol-4-yl)ethyl]-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(C23CC4CC(CC(C(=O)NCCc5cncn5C)(C4)C2)C3)cc1
InChIInChI=1S/C24H31N3O/c1-17-3-5-20(6-4-17)23-10-18-9-19(11-23)13-24(12-18,15-23)22(28)26-8-7-21-14-25-16-27(21)2/h3-6,14,16,18-19H,7-13,15H2,1-2H3,(H,26,28)
InChIKeyKCBSIPKVBXQSJF-UHFFFAOYSA-N
XLogP3.93
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylimidazol-4-yl)ethyl]-3-(4-methylphenyl)adamantane-1-carboxamide?
The IUPAC name of N-[2-(3-methylimidazol-4-yl)ethyl]-3-(4-methylphenyl)adamantane-1-carboxamide (CID 166222098) is N-[2-(3-methylimidazol-4-yl)ethyl]-3-(4-methylphenyl)adamantane-1-carboxamide.
What is the SMILES notation for N-[2-(3-methylimidazol-4-yl)ethyl]-3-(4-methylphenyl)adamantane-1-carboxamide?
The canonical SMILES for N-[2-(3-methylimidazol-4-yl)ethyl]-3-(4-methylphenyl)adamantane-1-carboxamide is Cc1ccc(C23CC4CC(CC(C(=O)NCCc5cncn5C)(C4)C2)C3)cc1.
What is the InChIKey of N-[2-(3-methylimidazol-4-yl)ethyl]-3-(4-methylphenyl)adamantane-1-carboxamide?
The InChIKey is KCBSIPKVBXQSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O/c1-17-3-5-20(6-4-17)23-10-18-9-19(11-23)13-24(12-18,15-23)22(28)26-8-7-21-14-25-16-27(21)2/h3-6,14,16,18-19H,7-13,15H2,1-2H3,(H,26,28).
What are the key properties of N-[2-(3-methylimidazol-4-yl)ethyl]-3-(4-methylphenyl)adamantane-1-carboxamide?
N-[2-(3-methylimidazol-4-yl)ethyl]-3-(4-methylphenyl)adamantane-1-carboxamide has a molecular weight of 377.53 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylimidazol-4-yl)ethyl]-3-(4-methylphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 166222098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).