N-(4-hydroxybutyl)-3,4-dihydro-2H-chromene-3-carboxamide

C14H19NO3 — CID 106843420

IUPACN-(4-hydroxybutyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(NCCCCO)C1COc2ccccc2C1
InChIInChI=1S/C14H19NO3/c16-8-4-3-7-15-14(17)12-9-11-5-1-2-6-13(11)18-10-12/h1-2,5-6,12,16H,3-4,7-10H2,(H,15,17)
InChIKeyCEBSZBFYNSYKMI-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.13
Rot. Bonds5

About N-(4-hydroxybutyl)-3,4-dihydro-2H-chromene-3-carboxamide

N-(4-hydroxybutyl)-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 106843420) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-(4-hydroxybutyl)-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxybutyl)-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID106843420
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC NameN-(4-hydroxybutyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(NCCCCO)C1COc2ccccc2C1
InChIInChI=1S/C14H19NO3/c16-8-4-3-7-15-14(17)12-9-11-5-1-2-6-13(11)18-10-12/h1-2,5-6,12,16H,3-4,7-10H2,(H,15,17)
InChIKeyCEBSZBFYNSYKMI-UHFFFAOYSA-N
XLogP1.13
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(3,4-dihydro-2H-chromene-3-carbonylamino)hexanoic acid
CID 43241983
4-(3,4-dihydro-2H-chromene-3-carbonylamino)butanoic acid
CID 43241764
N-(4-cyanobutyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 63284588
N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578103
N-(3-cyanopropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 63589285
(3R)-N-(3-methylsulfonylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95644954
N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578122
N-ethyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 42891679
(3R)-N-benzyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 9243365
N-(cyclopropylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 175826677
N-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578144
(3S)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97029666

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxybutyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of N-(4-hydroxybutyl)-3,4-dihydro-2H-chromene-3-carboxamide (CID 106843420) is N-(4-hydroxybutyl)-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for N-(4-hydroxybutyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for N-(4-hydroxybutyl)-3,4-dihydro-2H-chromene-3-carboxamide is O=C(NCCCCO)C1COc2ccccc2C1.
What is the InChIKey of N-(4-hydroxybutyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is CEBSZBFYNSYKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c16-8-4-3-7-15-14(17)12-9-11-5-1-2-6-13(11)18-10-12/h1-2,5-6,12,16H,3-4,7-10H2,(H,15,17).
What are the key properties of N-(4-hydroxybutyl)-3,4-dihydro-2H-chromene-3-carboxamide?
N-(4-hydroxybutyl)-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 249.31 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxybutyl)-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 106843420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).