N-(3,4-dimethylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide

C18H19NO2 — CID 2967781

IUPACN-(3,4-dimethylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESCc1ccc(NC(=O)C2OCCc3ccccc32)cc1C
InChIInChI=1S/C18H19NO2/c1-12-7-8-15(11-13(12)2)19-18(20)17-16-6-4-3-5-14(16)9-10-21-17/h3-8,11,17H,9-10H2,1-2H3,(H,19,20)
InChIKeyUJRWQUIYKYEMAE-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.56
Rot. Bonds2

About N-(3,4-dimethylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide

N-(3,4-dimethylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide (PubChem CID 2967781) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide
PubChem CID2967781
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC NameN-(3,4-dimethylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESCc1ccc(NC(=O)C2OCCc3ccccc32)cc1C
InChIInChI=1S/C18H19NO2/c1-12-7-8-15(11-13(12)2)19-18(20)17-16-6-4-3-5-14(16)9-10-21-17/h3-8,11,17H,9-10H2,1-2H3,(H,19,20)
InChIKeyUJRWQUIYKYEMAE-UHFFFAOYSA-N
XLogP3.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide (CID 2967781) is N-(3,4-dimethylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide is Cc1ccc(NC(=O)C2OCCc3ccccc32)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The InChIKey is UJRWQUIYKYEMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-12-7-8-15(11-13(12)2)19-18(20)17-16-6-4-3-5-14(16)9-10-21-17/h3-8,11,17H,9-10H2,1-2H3,(H,19,20).
What are the key properties of N-(3,4-dimethylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
N-(3,4-dimethylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide has a molecular weight of 281.36 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide is sourced from PubChem (CID 2967781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).