1-(1,3-benzodioxol-5-yl)-2-[cyclobutylmethyl(ethyl)amino]ethanone

C16H21NO3 — CID 107399799

IUPAC1-(1,3-benzodioxol-5-yl)-2-[cyclobutylmethyl(ethyl)amino]ethanone
SMILESCCN(CC(=O)c1ccc2c(c1)OCO2)CC1CCC1
InChIInChI=1S/C16H21NO3/c1-2-17(9-12-4-3-5-12)10-14(18)13-6-7-15-16(8-13)20-11-19-15/h6-8,12H,2-5,9-11H2,1H3
InChIKeyYRAKXQYJORZLOE-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.72
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-2-[cyclobutylmethyl(ethyl)amino]ethanone

1-(1,3-benzodioxol-5-yl)-2-[cyclobutylmethyl(ethyl)amino]ethanone (PubChem CID 107399799) 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-[cyclobutylmethyl(ethyl)amino]ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[cyclobutylmethyl(ethyl)amino]ethanone
PubChem CID107399799
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[cyclobutylmethyl(ethyl)amino]ethanone
SMILESCCN(CC(=O)c1ccc2c(c1)OCO2)CC1CCC1
InChIInChI=1S/C16H21NO3/c1-2-17(9-12-4-3-5-12)10-14(18)13-6-7-15-16(8-13)20-11-19-15/h6-8,12H,2-5,9-11H2,1H3
InChIKeyYRAKXQYJORZLOE-UHFFFAOYSA-N
XLogP2.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-2-[cyclobutylmethyl(ethyl)amino]ethanone
CID 107399792
1-(1,3-benzodioxol-5-yl)-2-(2-cyclobutylethoxy)ethanone
CID 114157694
1-(1,3-benzodioxol-5-yl)-2-[bis(2-methoxyethyl)amino]ethanone
CID 60679019
1-(1,3-benzodioxol-5-yl)-2-[butyl(cyclopropyl)amino]ethanone
CID 61445343
2-[cyclobutylmethyl(ethyl)amino]-1-(2,4-dihydroxyphenyl)ethanone
CID 107399788
1-(1,3-benzodioxol-5-yl)-2-[1-(dimethylamino)propan-2-yl-ethylamino]ethanone
CID 103189935
1-(1-benzofuran-2-yl)-2-[cyclobutylmethyl(ethyl)amino]ethanone
CID 107399870
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
1-(1,3-benzodioxol-5-yl)-2-(3-ethylpentan-3-ylamino)ethanone
CID 143294185
1-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)ethanone
CID 82114127
1-(1,3-benzodioxol-5-yl)-2-(3-methylcyclohexyl)oxyethanone
CID 43800920
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[cyclobutylmethyl(ethyl)amino]ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[cyclobutylmethyl(ethyl)amino]ethanone (CID 107399799) is 1-(1,3-benzodioxol-5-yl)-2-[cyclobutylmethyl(ethyl)amino]ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[cyclobutylmethyl(ethyl)amino]ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[cyclobutylmethyl(ethyl)amino]ethanone is CCN(CC(=O)c1ccc2c(c1)OCO2)CC1CCC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[cyclobutylmethyl(ethyl)amino]ethanone?
The InChIKey is YRAKXQYJORZLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-17(9-12-4-3-5-12)10-14(18)13-6-7-15-16(8-13)20-11-19-15/h6-8,12H,2-5,9-11H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[cyclobutylmethyl(ethyl)amino]ethanone?
1-(1,3-benzodioxol-5-yl)-2-[cyclobutylmethyl(ethyl)amino]ethanone has a molecular weight of 275.35 g/mol, XLogP of 2.72, 6 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-[cyclobutylmethyl(ethyl)amino]ethanone is sourced from PubChem (CID 107399799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).