2-(1,3-benzodioxol-5-yl)-1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]ethanone

C18H26N2O4 — CID 95729712

IUPAC2-(1,3-benzodioxol-5-yl)-1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]ethanone
SMILESCN(C)C[C@]1(O)CCCN(C(=O)Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H26N2O4/c1-19(2)12-18(22)6-3-8-20(9-7-18)17(21)11-14-4-5-15-16(10-14)24-13-23-15/h4-5,10,22H,3,6-9,11-13H2,1-2H3/t18-/m0/s1
InChIKeyIGPQEMZYWDFWTH-SFHVURJKSA-N
MW334.42 g/mol
LogP1.26
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]ethanone (PubChem CID 95729712) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]ethanone
PubChem CID95729712
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]ethanone
SMILESCN(C)C[C@]1(O)CCCN(C(=O)Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H26N2O4/c1-19(2)12-18(22)6-3-8-20(9-7-18)17(21)11-14-4-5-15-16(10-14)24-13-23-15/h4-5,10,22H,3,6-9,11-13H2,1-2H3/t18-/m0/s1
InChIKeyIGPQEMZYWDFWTH-SFHVURJKSA-N
XLogP1.26
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone
CID 56884508
1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
CID 95895025
2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypiperidin-4-yl]acetate
CID 21300891
2-(3,4-dichlorophenyl)-1-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]ethanone
CID 56911883
(5S)-9-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95721951
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801526
3-(1,3-benzodioxol-5-yl)-1-(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)propan-1-one
CID 56746185
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 97418077
2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 131658692
4-[2-(1,3-benzodioxol-5-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 110805106

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]ethanone (CID 95729712) is 2-(1,3-benzodioxol-5-yl)-1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]ethanone is CN(C)C[C@]1(O)CCCN(C(=O)Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]ethanone?
The InChIKey is IGPQEMZYWDFWTH-SFHVURJKSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-19(2)12-18(22)6-3-8-20(9-7-18)17(21)11-14-4-5-15-16(10-14)24-13-23-15/h4-5,10,22H,3,6-9,11-13H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]ethanone has a molecular weight of 334.42 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]ethanone is sourced from PubChem (CID 95729712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).