N-(3-hydroxy-2,2,4-trimethylpentyl)-2H-chromene-3-carboxamide

C18H25NO3 — CID 109381132

IUPACN-(3-hydroxy-2,2,4-trimethylpentyl)-2H-chromene-3-carboxamide
SMILESCC(C)C(O)C(C)(C)CNC(=O)C1=Cc2ccccc2OC1
InChIInChI=1S/C18H25NO3/c1-12(2)16(20)18(3,4)11-19-17(21)14-9-13-7-5-6-8-15(13)22-10-14/h5-9,12,16,20H,10-11H2,1-4H3,(H,19,21)
InChIKeyQVOFKOMOJZPNIZ-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.62
Rot. Bonds5

About N-(3-hydroxy-2,2,4-trimethylpentyl)-2H-chromene-3-carboxamide

N-(3-hydroxy-2,2,4-trimethylpentyl)-2H-chromene-3-carboxamide (PubChem CID 109381132) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is N-(3-hydroxy-2,2,4-trimethylpentyl)-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-2,2,4-trimethylpentyl)-2H-chromene-3-carboxamide
PubChem CID109381132
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC NameN-(3-hydroxy-2,2,4-trimethylpentyl)-2H-chromene-3-carboxamide
SMILESCC(C)C(O)C(C)(C)CNC(=O)C1=Cc2ccccc2OC1
InChIInChI=1S/C18H25NO3/c1-12(2)16(20)18(3,4)11-19-17(21)14-9-13-7-5-6-8-15(13)22-10-14/h5-9,12,16,20H,10-11H2,1-4H3,(H,19,21)
InChIKeyQVOFKOMOJZPNIZ-UHFFFAOYSA-N
XLogP2.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-hydroxy-2,2-dimethylpentyl)-2H-chromene-3-carboxamide
CID 111520105
(2R)-3-(2H-chromene-3-carbonylamino)-2-methylpropanoic acid
CID 124689247
N-(3-hydroxybutyl)-2H-chromene-3-carboxamide
CID 111429331
N-methyl-2H-chromene-3-carboxamide
CID 13029267
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-2H-chromene-3-carboxamide
CID 111519728
3-(2H-chromene-3-carbonylamino)butanoic acid
CID 119220849
methyl 2-(2H-chromene-3-carbonylamino)-3-methylbutanoate
CID 75856990
N-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-2H-chromene-3-carboxamide
CID 96570760
N-(3-hydroxy-2,2,4-trimethylpentyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 109380896
N-[4-(2-methylpropanoylamino)phenyl]-2H-chromene-3-carboxamide
CID 26782775
1-N-(3-hydroxy-2,2,4-trimethylpentyl)-4-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 109381099
4-acetyl-N-(3-hydroxy-2,2,4-trimethylpentyl)benzamide
CID 109380851

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2,2,4-trimethylpentyl)-2H-chromene-3-carboxamide?
The IUPAC name of N-(3-hydroxy-2,2,4-trimethylpentyl)-2H-chromene-3-carboxamide (CID 109381132) is N-(3-hydroxy-2,2,4-trimethylpentyl)-2H-chromene-3-carboxamide.
What is the SMILES notation for N-(3-hydroxy-2,2,4-trimethylpentyl)-2H-chromene-3-carboxamide?
The canonical SMILES for N-(3-hydroxy-2,2,4-trimethylpentyl)-2H-chromene-3-carboxamide is CC(C)C(O)C(C)(C)CNC(=O)C1=Cc2ccccc2OC1.
What is the InChIKey of N-(3-hydroxy-2,2,4-trimethylpentyl)-2H-chromene-3-carboxamide?
The InChIKey is QVOFKOMOJZPNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-12(2)16(20)18(3,4)11-19-17(21)14-9-13-7-5-6-8-15(13)22-10-14/h5-9,12,16,20H,10-11H2,1-4H3,(H,19,21).
What are the key properties of N-(3-hydroxy-2,2,4-trimethylpentyl)-2H-chromene-3-carboxamide?
N-(3-hydroxy-2,2,4-trimethylpentyl)-2H-chromene-3-carboxamide has a molecular weight of 303.40 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2,2,4-trimethylpentyl)-2H-chromene-3-carboxamide is sourced from PubChem (CID 109381132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).