(2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide

C17H23NO3 — CID 94798479

IUPAC(2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide
SMILESCC[C@H](C)C(=O)N[C@@H](c1ccc2c(c1)OCCO2)C1CC1
InChIInChI=1S/C17H23NO3/c1-3-11(2)17(19)18-16(12-4-5-12)13-6-7-14-15(10-13)21-9-8-20-14/h6-7,10-12,16H,3-5,8-9H2,1-2H3,(H,18,19)/t11-,16+/m0/s1
InChIKeyJFQOJXIGNWDPIF-MEDUHNTESA-N
MW289.38 g/mol
LogP3.07
Rot. Bonds5

About (2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide

(2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide (PubChem CID 94798479) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is (2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide
PubChem CID94798479
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name(2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide
SMILESCC[C@H](C)C(=O)N[C@@H](c1ccc2c(c1)OCCO2)C1CC1
InChIInChI=1S/C17H23NO3/c1-3-11(2)17(19)18-16(12-4-5-12)13-6-7-14-15(10-13)21-9-8-20-14/h6-7,10-12,16H,3-5,8-9H2,1-2H3,(H,18,19)/t11-,16+/m0/s1
InChIKeyJFQOJXIGNWDPIF-MEDUHNTESA-N
XLogP3.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propan-2-ylbenzamide
CID 55919900
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 43490475
1-benzhydryl-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea
CID 60542651
1-[(4-bromophenyl)methyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylurea
CID 60542876
(4R)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxoimidazolidine-4-carboxamide
CID 97079177
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-propanoylpiperidine-3-carboxamide
CID 55923131
N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 94819757
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea
CID 55923819
3-(2-aminophenyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide;hydrochloride
CID 120609675
1-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 55911955
3-tert-butyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrazole-4-carboxamide
CID 136544379
2-[2-[[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 51966847

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide?
The IUPAC name of (2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide (CID 94798479) is (2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide.
What is the SMILES notation for (2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide?
The canonical SMILES for (2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide is CC[C@H](C)C(=O)N[C@@H](c1ccc2c(c1)OCCO2)C1CC1.
What is the InChIKey of (2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide?
The InChIKey is JFQOJXIGNWDPIF-MEDUHNTESA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-11(2)17(19)18-16(12-4-5-12)13-6-7-14-15(10-13)21-9-8-20-14/h6-7,10-12,16H,3-5,8-9H2,1-2H3,(H,18,19)/t11-,16+/m0/s1.
What are the key properties of (2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide?
(2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide has a molecular weight of 289.38 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide is sourced from PubChem (CID 94798479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).