N-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide

C14H19NO4 — CID 103771408

IUPACN-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CC(O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO4/c1-9(2)5-11(16)7-15-14(17)10-3-4-12-13(6-10)19-8-18-12/h3-4,6,9,11,16H,5,7-8H2,1-2H3,(H,15,17)
InChIKeyOIMNVPRAJVYLRJ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.55
Rot. Bonds5

About N-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide

N-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 103771408) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is N-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide
PubChem CID103771408
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC NameN-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CC(O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO4/c1-9(2)5-11(16)7-15-14(17)10-3-4-12-13(6-10)19-8-18-12/h3-4,6,9,11,16H,5,7-8H2,1-2H3,(H,15,17)
InChIKeyOIMNVPRAJVYLRJ-UHFFFAOYSA-N
XLogP1.55
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220302
N-[(2R)-2-(ethylamino)propyl]-1,3-benzodioxole-5-carboxamide
CID 120651877
2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid
CID 65217974
3-[(1,3-benzodioxole-5-carbonylamino)methyl]pentanoic acid
CID 81064781
N-(2-bromo-3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
CID 114309908
N-(2-bromo-4,4-dimethylpentyl)-1,3-benzodioxole-5-carboxamide
CID 107156512
N-[2-(4-methylpiperidin-1-yl)propyl]-1,3-benzodioxole-5-carboxamide
CID 112502468
3-chloro-N-(2-hydroxy-4-methylpentyl)-4-methylbenzamide
CID 103770930
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one
CID 163192846
N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46651089
N-(2-ethylhexyl)-1,3-benzodioxole-5-carboxamide
CID 2915932
N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 95982465

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide (CID 103771408) is N-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide is CC(C)CC(O)CNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is OIMNVPRAJVYLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(2)5-11(16)7-15-14(17)10-3-4-12-13(6-10)19-8-18-12/h3-4,6,9,11,16H,5,7-8H2,1-2H3,(H,15,17).
What are the key properties of N-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide?
N-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 265.31 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 103771408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).