1-(1,3-benzodioxol-5-yl)-2-[butyl(cyclopropyl)amino]ethanone

C16H21NO3 — CID 61445343

IUPAC1-(1,3-benzodioxol-5-yl)-2-[butyl(cyclopropyl)amino]ethanone
SMILESCCCCN(CC(=O)c1ccc2c(c1)OCO2)C1CC1
InChIInChI=1S/C16H21NO3/c1-2-3-8-17(13-5-6-13)10-14(18)12-4-7-15-16(9-12)20-11-19-15/h4,7,9,13H,2-3,5-6,8,10-11H2,1H3
InChIKeyOGASOHLRRKYWEP-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.86
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-2-[butyl(cyclopropyl)amino]ethanone

1-(1,3-benzodioxol-5-yl)-2-[butyl(cyclopropyl)amino]ethanone (PubChem CID 61445343) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[butyl(cyclopropyl)amino]ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[butyl(cyclopropyl)amino]ethanone
PubChem CID61445343
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[butyl(cyclopropyl)amino]ethanone
SMILESCCCCN(CC(=O)c1ccc2c(c1)OCO2)C1CC1
InChIInChI=1S/C16H21NO3/c1-2-3-8-17(13-5-6-13)10-14(18)12-4-7-15-16(9-12)20-11-19-15/h4,7,9,13H,2-3,5-6,8,10-11H2,1H3
InChIKeyOGASOHLRRKYWEP-UHFFFAOYSA-N
XLogP2.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-[cyclobutylmethyl(ethyl)amino]ethanone
CID 107399799
2-[cyclopropyl(propyl)amino]-1-(4-ethylphenyl)ethanone
CID 43795468
1-(1,3-benzodioxol-5-yl)-2-[bis(2-methoxyethyl)amino]ethanone
CID 60679019
2-[butyl(cyclopropyl)amino]-1-(2,4-difluorophenyl)ethanone
CID 61445644
1,3-bis(1,3-benzodioxol-5-yl)propane-1,3-dione;1-phenyldodecane-1,3-dione
CID 175530623
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
1-(3-chlorophenyl)-2-[cyclopropyl(propyl)amino]ethanone
CID 43795533
2-[butyl(cyclopropyl)amino]-1-thiophen-2-ylethanone
CID 61445444
1-(1,3-benzodioxol-5-yl)-2-[methyl(3-methylbutyl)amino]ethanone
CID 61429193
4-(1,3-benzodioxol-5-yl)-N,N-dibutylbenzamide
CID 90681751
N-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-N-methyl-1-propylazetidine-3-carboxamide
CID 168989867
N-(1,3-benzodioxol-5-ylmethyl)-4-butyl-N-cyclopropylbenzamide
CID 42723771

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[butyl(cyclopropyl)amino]ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[butyl(cyclopropyl)amino]ethanone (CID 61445343) is 1-(1,3-benzodioxol-5-yl)-2-[butyl(cyclopropyl)amino]ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[butyl(cyclopropyl)amino]ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[butyl(cyclopropyl)amino]ethanone is CCCCN(CC(=O)c1ccc2c(c1)OCO2)C1CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[butyl(cyclopropyl)amino]ethanone?
The InChIKey is OGASOHLRRKYWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-3-8-17(13-5-6-13)10-14(18)12-4-7-15-16(9-12)20-11-19-15/h4,7,9,13H,2-3,5-6,8,10-11H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[butyl(cyclopropyl)amino]ethanone?
1-(1,3-benzodioxol-5-yl)-2-[butyl(cyclopropyl)amino]ethanone has a molecular weight of 275.35 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[butyl(cyclopropyl)amino]ethanone is sourced from PubChem (CID 61445343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).