N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide

C13H17NO3 — CID 67621245

IUPACN-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide
SMILESCN(CCO)C(=O)c1ccc2c(c1)CCOC2
InChIInChI=1S/C13H17NO3/c1-14(5-6-15)13(16)11-2-3-12-9-17-7-4-10(12)8-11/h2-3,8,15H,4-7,9H2,1H3
InChIKeyNGFUBDYFSZKVKP-UHFFFAOYSA-N
MW235.28 g/mol
LogP0.82
Rot. Bonds3

About N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide

N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide (PubChem CID 67621245) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide
PubChem CID67621245
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC NameN-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide
SMILESCN(CCO)C(=O)c1ccc2c(c1)CCOC2
InChIInChI=1S/C13H17NO3/c1-14(5-6-15)13(16)11-2-3-12-9-17-7-4-10(12)8-11/h2-3,8,15H,4-7,9H2,1H3
InChIKeyNGFUBDYFSZKVKP-UHFFFAOYSA-N
XLogP0.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxyethyl)-N-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 60740767
N-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide
CID 67621639
N-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide
CID 67621193
N-(2-hydroxyethyl)-N,1-dimethyl-2,3-dihydroindole-5-carboxamide
CID 110485469
N-(2-hydroxyethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 39245580
N-(2-hydroxyethyl)-N-propan-2-yl-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63744371
N-[4-[2,3-dihydro-1H-indene-5-carbonyl(methyl)amino]butyl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 86971881
N-butyl-N-(2-hydroxyethyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63742331
3-[cyclopropyl(3,4-dihydro-1H-isochromene-6-carbonyl)amino]-2-methylpropanoic acid
CID 136552014
N-(2-hydroxyethyl)-N-methylnaphthalene-2-carboxamide
CID 39949841
2-amino-1-(3,4-dihydro-1H-isochromen-6-yl)propan-1-one
CID 82609750
4-(1-ethylcyclopropyl)-N-(2-hydroxyethyl)-N,3-dimethylbenzamide
CID 139420078

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide (CID 67621245) is N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide is CN(CCO)C(=O)c1ccc2c(c1)CCOC2.
What is the InChIKey of N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide?
The InChIKey is NGFUBDYFSZKVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-14(5-6-15)13(16)11-2-3-12-9-17-7-4-10(12)8-11/h2-3,8,15H,4-7,9H2,1H3.
What are the key properties of N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide?
N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide has a molecular weight of 235.28 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide is sourced from PubChem (CID 67621245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).