N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]adamantane-2-carboxamide

C29H33N3O — CID 172505517

IUPACN-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]adamantane-2-carboxamide
SMILESCc1cccc(C(c2cccc(NC(=O)C3C4CC5CC(C4)CC3C5)c2)c2cnc[nH]2)c1C
InChIInChI=1S/C29H33N3O/c1-17-5-3-8-25(18(17)2)28(26-15-30-16-31-26)21-6-4-7-24(14-21)32-29(33)27-22-10-19-9-20(12-22)13-23(27)11-19/h3-8,14-16,19-20,22-23,27-28H,9-13H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyYSMZJDSOOYQNRQ-UHFFFAOYSA-N
MW439.60 g/mol
LogP6.22
Rot. Bonds5

About N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]adamantane-2-carboxamide

N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]adamantane-2-carboxamide (PubChem CID 172505517) has the molecular formula C29H33N3O and a molecular weight of 439.60 g/mol. Its IUPAC name is N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]adamantane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]adamantane-2-carboxamide
PubChem CID172505517
Molecular FormulaC29H33N3O
Molecular Weight439.60 g/mol
Exact Mass439.26
IUPAC NameN-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]adamantane-2-carboxamide
SMILESCc1cccc(C(c2cccc(NC(=O)C3C4CC5CC(C4)CC3C5)c2)c2cnc[nH]2)c1C
InChIInChI=1S/C29H33N3O/c1-17-5-3-8-25(18(17)2)28(26-15-30-16-31-26)21-6-4-7-24(14-21)32-29(33)27-22-10-19-9-20(12-22)13-23(27)11-19/h3-8,14-16,19-20,22-23,27-28H,9-13H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyYSMZJDSOOYQNRQ-UHFFFAOYSA-N
XLogP6.22
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]-3-methoxyurea
CID 172505495
N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]-1-(oxan-2-yl)methanesulfonamide
CID 172505832
[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]-morpholin-4-ylmethanone
CID 172505823
3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]aniline;methoxy(methyl)phosphane
CID 176560130
N-[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]phenyl]-4-methylcyclohexane-1-carboxamide
CID 176560146
N-[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-3-fluorophenyl]acetamide
CID 172505573
N-(4-bromo-3-methylphenyl)adamantane-2-carboxamide
CID 78910053
5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;formic acid
CID 155150082
N-[3-(dimethylcarbamoyl)phenyl]adamantane-2-carboxamide
CID 51339061
N-[3-(cyclopropylcarbamoyl)phenyl]adamantane-2-carboxamide
CID 51241953
4-[(3-chloro-2-methylphenyl)-(1H-imidazol-5-yl)methyl]pyridine
CID 25121395
5-[bis(2-methylphenyl)methyl]-1H-imidazole
CID 13071795

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]adamantane-2-carboxamide?
The IUPAC name of N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]adamantane-2-carboxamide (CID 172505517) is N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]adamantane-2-carboxamide.
What is the SMILES notation for N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]adamantane-2-carboxamide?
The canonical SMILES for N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]adamantane-2-carboxamide is Cc1cccc(C(c2cccc(NC(=O)C3C4CC5CC(C4)CC3C5)c2)c2cnc[nH]2)c1C.
What is the InChIKey of N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]adamantane-2-carboxamide?
The InChIKey is YSMZJDSOOYQNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O/c1-17-5-3-8-25(18(17)2)28(26-15-30-16-31-26)21-6-4-7-24(14-21)32-29(33)27-22-10-19-9-20(12-22)13-23(27)11-19/h3-8,14-16,19-20,22-23,27-28H,9-13H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]adamantane-2-carboxamide?
N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]adamantane-2-carboxamide has a molecular weight of 439.60 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]adamantane-2-carboxamide is sourced from PubChem (CID 172505517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).