N-[(3-methylphenyl)methyl]isoquinoline-1-carboxamide

C18H16N2O — CID 110850819

IUPACN-[(3-methylphenyl)methyl]isoquinoline-1-carboxamide
SMILESCc1cccc(CNC(=O)c2nccc3ccccc23)c1
InChIInChI=1S/C18H16N2O/c1-13-5-4-6-14(11-13)12-20-18(21)17-16-8-3-2-7-15(16)9-10-19-17/h2-11H,12H2,1H3,(H,20,21)
InChIKeyKXKFDKWLCVAMDF-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.47
Rot. Bonds3

About N-[(3-methylphenyl)methyl]isoquinoline-1-carboxamide

N-[(3-methylphenyl)methyl]isoquinoline-1-carboxamide (PubChem CID 110850819) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]isoquinoline-1-carboxamide
PubChem CID110850819
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC NameN-[(3-methylphenyl)methyl]isoquinoline-1-carboxamide
SMILESCc1cccc(CNC(=O)c2nccc3ccccc23)c1
InChIInChI=1S/C18H16N2O/c1-13-5-4-6-14(11-13)12-20-18(21)17-16-8-3-2-7-15(16)9-10-19-17/h2-11H,12H2,1H3,(H,20,21)
InChIKeyKXKFDKWLCVAMDF-UHFFFAOYSA-N
XLogP3.47
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]isoquinoline-1-carboxamide
CID 52822157
2-methyl-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 47297279
2-(3-methylphenyl)-N-(quinolin-4-ylmethyl)acetamide
CID 110734253
4-N,6-N-bis[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 5289109
4-(methylamino)-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide
CID 62179336
N-[[4-[(3-methylphenyl)methylcarbamoyl]phenyl]methyl]naphthalene-1-carboxamide
CID 10645141
2-methyl-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 90099980
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]isoquinoline-1-carboxamide
CID 122354329
2-(3-methylphenyl)-N-(quinolin-3-ylmethyl)acetamide
CID 110733803
2-hydrazinyl-N-[(3-methylphenyl)methyl]pyridine-4-carboxamide
CID 62235984
3-(3-hydroxyprop-1-ynyl)-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide
CID 107521456
N-[(2-chlorophenyl)methyl]isoquinoline-1-carboxamide
CID 110851409

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[(3-methylphenyl)methyl]isoquinoline-1-carboxamide (CID 110850819) is N-[(3-methylphenyl)methyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[(3-methylphenyl)methyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[(3-methylphenyl)methyl]isoquinoline-1-carboxamide is Cc1cccc(CNC(=O)c2nccc3ccccc23)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]isoquinoline-1-carboxamide?
The InChIKey is KXKFDKWLCVAMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c1-13-5-4-6-14(11-13)12-20-18(21)17-16-8-3-2-7-15(16)9-10-19-17/h2-11H,12H2,1H3,(H,20,21).
What are the key properties of N-[(3-methylphenyl)methyl]isoquinoline-1-carboxamide?
N-[(3-methylphenyl)methyl]isoquinoline-1-carboxamide has a molecular weight of 276.34 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 110850819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).