N-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxamide

C12H21NO3 — CID 111540468

IUPACN-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCC(O)(CC)CNC(=O)C1=CCCCO1
InChIInChI=1S/C12H21NO3/c1-3-12(15,4-2)9-13-11(14)10-7-5-6-8-16-10/h7,15H,3-6,8-9H2,1-2H3,(H,13,14)
InChIKeyNEAWMVLDBZNONI-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.35
Rot. Bonds5

About N-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxamide

N-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 111540468) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is N-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound NameN-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID111540468
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC NameN-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCC(O)(CC)CNC(=O)C1=CCCCO1
InChIInChI=1S/C12H21NO3/c1-3-12(15,4-2)9-13-11(14)10-7-5-6-8-16-10/h7,15H,3-6,8-9H2,1-2H3,(H,13,14)
InChIKeyNEAWMVLDBZNONI-UHFFFAOYSA-N
XLogP1.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-2-methoxy-3-methylbutyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 99813218
N-[(2R)-2-methoxy-3-methylbutyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 99813219
N-(2-methoxy-3-methylbutyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 102558787
N-(3-hydroxy-2,2,4-trimethylpentyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 109381205
N-(1-hydroxy-4,4-dimethylpentan-2-yl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 109943990
N-[(1-hydroxycyclopentyl)methyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 111538663
N-(2-hydroxy-2-propylpentyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 111539315
N-[(1-hydroxycyclobutyl)methyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 111539526
N-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 111539873
N-(3-hydroxy-4-methylpentyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 111540258
N-(2-hydroxy-2,3-dimethylbutyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 111540832
N-(2-hydroxy-2,5-dimethylhexyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 111540861

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of N-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 111540468) is N-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for N-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for N-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxamide is CCC(O)(CC)CNC(=O)C1=CCCCO1.
What is the InChIKey of N-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is NEAWMVLDBZNONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-12(15,4-2)9-13-11(14)10-7-5-6-8-16-10/h7,15H,3-6,8-9H2,1-2H3,(H,13,14).
What are the key properties of N-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxamide?
N-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 227.30 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-2-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 111540468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).