N-(3-hydroxybutyl)-4-methyl-2-oxochromene-3-carboxamide

C15H17NO4 — CID 111840756

IUPACN-(3-hydroxybutyl)-4-methyl-2-oxochromene-3-carboxamide
SMILESCc1c(C(=O)NCCC(C)O)c(=O)oc2ccccc12
InChIInChI=1S/C15H17NO4/c1-9(17)7-8-16-14(18)13-10(2)11-5-3-4-6-12(11)20-15(13)19/h3-6,9,17H,7-8H2,1-2H3,(H,16,18)
InChIKeySQFXQQHADQJSGE-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.60
Rot. Bonds4

About N-(3-hydroxybutyl)-4-methyl-2-oxochromene-3-carboxamide

N-(3-hydroxybutyl)-4-methyl-2-oxochromene-3-carboxamide (PubChem CID 111840756) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is N-(3-hydroxybutyl)-4-methyl-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxybutyl)-4-methyl-2-oxochromene-3-carboxamide
PubChem CID111840756
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC NameN-(3-hydroxybutyl)-4-methyl-2-oxochromene-3-carboxamide
SMILESCc1c(C(=O)NCCC(C)O)c(=O)oc2ccccc12
InChIInChI=1S/C15H17NO4/c1-9(17)7-8-16-14(18)13-10(2)11-5-3-4-6-12(11)20-15(13)19/h3-6,9,17H,7-8H2,1-2H3,(H,16,18)
InChIKeySQFXQQHADQJSGE-UHFFFAOYSA-N
XLogP1.60
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-(3-methylbutyl)-1-benzofuran-2-carboxamide
CID 51172700
N-(2-amino-2-ethylbutyl)-4-methyl-2-oxochromene-3-carboxamide;hydrochloride
CID 119642890
N-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-4-methyl-2-oxochromene-3-carboxamide
CID 97003092
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methyl-2-oxochromene-3-carboxamide
CID 91644124
4-methyl-2-oxo-N-(pyrrolidin-2-ylmethyl)chromene-3-carboxamide;hydrochloride
CID 119513544
4-methyl-2-oxo-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]chromene-3-carboxamide
CID 91947735
N-(4-hydroxypentyl)-4-oxochromene-2-carboxamide
CID 107300405
N-(3-hydroxybutyl)-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide
CID 111433556
N-(4-aminocyclohexyl)-4-methyl-2-oxochromene-3-carboxamide
CID 119477940
N-(2-amino-1-cyclopropylethyl)-4-methyl-2-oxochromene-3-carboxamide
CID 119616565
2,6-dihydroxy-N-(3-hydroxybutyl)benzamide
CID 103890654
N-(4-aminocyclohexyl)-4-methyl-2-oxochromene-3-carboxamide;hydrochloride
CID 119477939

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxybutyl)-4-methyl-2-oxochromene-3-carboxamide?
The IUPAC name of N-(3-hydroxybutyl)-4-methyl-2-oxochromene-3-carboxamide (CID 111840756) is N-(3-hydroxybutyl)-4-methyl-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(3-hydroxybutyl)-4-methyl-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(3-hydroxybutyl)-4-methyl-2-oxochromene-3-carboxamide is Cc1c(C(=O)NCCC(C)O)c(=O)oc2ccccc12.
What is the InChIKey of N-(3-hydroxybutyl)-4-methyl-2-oxochromene-3-carboxamide?
The InChIKey is SQFXQQHADQJSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-9(17)7-8-16-14(18)13-10(2)11-5-3-4-6-12(11)20-15(13)19/h3-6,9,17H,7-8H2,1-2H3,(H,16,18).
What are the key properties of N-(3-hydroxybutyl)-4-methyl-2-oxochromene-3-carboxamide?
N-(3-hydroxybutyl)-4-methyl-2-oxochromene-3-carboxamide has a molecular weight of 275.30 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutyl)-4-methyl-2-oxochromene-3-carboxamide is sourced from PubChem (CID 111840756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).