2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(cyclohexylcarbamoyl)propanamide

C19H27N3O4 — CID 22110920

IUPAC2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(cyclohexylcarbamoyl)propanamide
SMILESCC(C(=O)NC(=O)NC1CCCCC1)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H27N3O4/c1-13(18(23)21-19(24)20-15-6-4-3-5-7-15)22(2)11-14-8-9-16-17(10-14)26-12-25-16/h8-10,13,15H,3-7,11-12H2,1-2H3,(H2,20,21,23,24)
InChIKeyDCLIXUDKHKGQPW-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.39
Rot. Bonds5

About 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(cyclohexylcarbamoyl)propanamide

2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(cyclohexylcarbamoyl)propanamide (PubChem CID 22110920) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(cyclohexylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(cyclohexylcarbamoyl)propanamide
PubChem CID22110920
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(cyclohexylcarbamoyl)propanamide
SMILESCC(C(=O)NC(=O)NC1CCCCC1)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H27N3O4/c1-13(18(23)21-19(24)20-15-6-4-3-5-7-15)22(2)11-14-8-9-16-17(10-14)26-12-25-16/h8-10,13,15H,3-7,11-12H2,1-2H3,(H2,20,21,23,24)
InChIKeyDCLIXUDKHKGQPW-UHFFFAOYSA-N
XLogP2.39
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(cyclohexylcarbamoyl)-2-[(4-fluorophenyl)methyl-methylamino]propanamide
CID 9251729
2-[(4-bromophenyl)methyl-methylamino]-N-(cyclopentylcarbamoyl)propanamide
CID 18094197
(2S)-N-(cyclohexylcarbamoyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
CID 8760985
(2S)-3-(1,3-benzodioxol-5-yl)-N-cyclohexyl-2-methylpropanamide
CID 166443374
2-[(2-bromophenyl)methyl-methylamino]-N-(cyclohexylcarbamoyl)propanamide
CID 55354630
2-[(2-chlorophenyl)methyl-methylamino]-N-(cyclohexylcarbamoyl)propanamide
CID 46801701
1,3-benzodioxol-5-ylmethyl-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]azanium
CID 7236826
N-(1,3-benzodioxol-5-ylmethyl)-3-(cyclohexylcarbamoylamino)-N-methylpropanamide
CID 16614852
N-(cyclohexylcarbamoyl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]propanamide
CID 46631245
2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-cycloheptylacetamide
CID 51260808
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,4,6-trimethylphenyl)propanamide
CID 8747887
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132612817

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(cyclohexylcarbamoyl)propanamide?
The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(cyclohexylcarbamoyl)propanamide (CID 22110920) is 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(cyclohexylcarbamoyl)propanamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(cyclohexylcarbamoyl)propanamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(cyclohexylcarbamoyl)propanamide is CC(C(=O)NC(=O)NC1CCCCC1)N(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(cyclohexylcarbamoyl)propanamide?
The InChIKey is DCLIXUDKHKGQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-13(18(23)21-19(24)20-15-6-4-3-5-7-15)22(2)11-14-8-9-16-17(10-14)26-12-25-16/h8-10,13,15H,3-7,11-12H2,1-2H3,(H2,20,21,23,24).
What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(cyclohexylcarbamoyl)propanamide?
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(cyclohexylcarbamoyl)propanamide has a molecular weight of 361.44 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(cyclohexylcarbamoyl)propanamide is sourced from PubChem (CID 22110920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).