1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone

C15H19NO4 — CID 107406160

IUPAC1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H19NO4/c1-15(18)5-2-7-16(8-6-15)14(17)11-3-4-12-13(9-11)20-10-19-12/h3-4,9,18H,2,5-8,10H2,1H3
InChIKeyYWHCTFBBZKRBGQ-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.79
Rot. Bonds1

About 1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone

1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone (PubChem CID 107406160) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone
PubChem CID107406160
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H19NO4/c1-15(18)5-2-7-16(8-6-15)14(17)11-3-4-12-13(9-11)20-10-19-12/h3-4,9,18H,2,5-8,10H2,1H3
InChIKeyYWHCTFBBZKRBGQ-UHFFFAOYSA-N
XLogP1.79
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251925
1,3-benzodioxol-5-yl-[4-methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 110114223
(3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403478
(3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406157
(3-chloro-4-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404892
1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone
CID 84582371
(4-hydroxy-4-methylazepan-1-yl)-(4-sulfanylphenyl)methanone
CID 107408930
(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-4-pyridinyl)methanone
CID 107406591
1,3-benzodioxol-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 36628594
1-(1,3-benzodioxole-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433235
(5R)-2-(1,3-benzodioxole-5-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 25385054
1,3-benzodioxol-5-yl-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543812

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone (CID 107406160) is 1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone is CC1(O)CCCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone?
The InChIKey is YWHCTFBBZKRBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(18)5-2-7-16(8-6-15)14(17)11-3-4-12-13(9-11)20-10-19-12/h3-4,9,18H,2,5-8,10H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone?
1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone has a molecular weight of 277.32 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone is sourced from PubChem (CID 107406160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).