4-(oxolan-2-ylmethylamino)-1,3-dihydroisochromene-4-carboxamide

C15H20N2O3 — CID 107149776

IUPAC4-(oxolan-2-ylmethylamino)-1,3-dihydroisochromene-4-carboxamide
SMILESNC(=O)C1(NCC2CCCO2)COCc2ccccc21
InChIInChI=1S/C15H20N2O3/c16-14(18)15(17-8-12-5-3-7-20-12)10-19-9-11-4-1-2-6-13(11)15/h1-2,4,6,12,17H,3,5,7-10H2,(H2,16,18)
InChIKeyKZFGQWFLMNEQPS-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.67
Rot. Bonds4

About 4-(oxolan-2-ylmethylamino)-1,3-dihydroisochromene-4-carboxamide

4-(oxolan-2-ylmethylamino)-1,3-dihydroisochromene-4-carboxamide (PubChem CID 107149776) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-(oxolan-2-ylmethylamino)-1,3-dihydroisochromene-4-carboxamide.

Molecular Properties

Compound Name4-(oxolan-2-ylmethylamino)-1,3-dihydroisochromene-4-carboxamide
PubChem CID107149776
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name4-(oxolan-2-ylmethylamino)-1,3-dihydroisochromene-4-carboxamide
SMILESNC(=O)C1(NCC2CCCO2)COCc2ccccc21
InChIInChI=1S/C15H20N2O3/c16-14(18)15(17-8-12-5-3-7-20-12)10-19-9-11-4-1-2-6-13(11)15/h1-2,4,6,12,17H,3,5,7-10H2,(H2,16,18)
InChIKeyKZFGQWFLMNEQPS-UHFFFAOYSA-N
XLogP0.67
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(oxolan-2-ylmethylamino)-2,3-dihydroindene-1-carboxylic acid
CID 60992597
4-fluoro-1-(oxolan-2-ylmethylamino)-2,3-dihydroindene-1-carboxamide
CID 83066162
N'-(2-methylphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943680
1-(2-ethylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 3764609
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 28585976
4-(oxolan-2-ylmethylamino)benzamide
CID 43179718
1-[[(2S)-oxan-2-yl]methylamino]cyclohexane-1-carboxamide
CID 97222999
2-(oxolan-2-ylmethylamino)-1-phenylpropan-1-one
CID 82100049
3-amino-3-hydroxyimino-N-(oxolan-2-ylmethyl)-2-phenylpropanamide
CID 76975426
2-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
CID 43115525
1-(2-methylsulfanylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 92967958
N-(2,3-dimethylphenyl)-2-[[(2R)-oxolan-2-yl]methylamino]acetamide
CID 2078790

Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-2-ylmethylamino)-1,3-dihydroisochromene-4-carboxamide?
The IUPAC name of 4-(oxolan-2-ylmethylamino)-1,3-dihydroisochromene-4-carboxamide (CID 107149776) is 4-(oxolan-2-ylmethylamino)-1,3-dihydroisochromene-4-carboxamide.
What is the SMILES notation for 4-(oxolan-2-ylmethylamino)-1,3-dihydroisochromene-4-carboxamide?
The canonical SMILES for 4-(oxolan-2-ylmethylamino)-1,3-dihydroisochromene-4-carboxamide is NC(=O)C1(NCC2CCCO2)COCc2ccccc21.
What is the InChIKey of 4-(oxolan-2-ylmethylamino)-1,3-dihydroisochromene-4-carboxamide?
The InChIKey is KZFGQWFLMNEQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c16-14(18)15(17-8-12-5-3-7-20-12)10-19-9-11-4-1-2-6-13(11)15/h1-2,4,6,12,17H,3,5,7-10H2,(H2,16,18).
What are the key properties of 4-(oxolan-2-ylmethylamino)-1,3-dihydroisochromene-4-carboxamide?
4-(oxolan-2-ylmethylamino)-1,3-dihydroisochromene-4-carboxamide has a molecular weight of 276.34 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-2-ylmethylamino)-1,3-dihydroisochromene-4-carboxamide is sourced from PubChem (CID 107149776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).