2-(1,3-benzodioxol-5-yl)-2-(1,4-diazepan-1-yl)propanamide

C15H21N3O3 — CID 60997169

IUPAC2-(1,3-benzodioxol-5-yl)-2-(1,4-diazepan-1-yl)propanamide
SMILESCC(C(N)=O)(c1ccc2c(c1)OCO2)N1CCCNCC1
InChIInChI=1S/C15H21N3O3/c1-15(14(16)19,18-7-2-5-17-6-8-18)11-3-4-12-13(9-11)21-10-20-12/h3-4,9,17H,2,5-8,10H2,1H3,(H2,16,19)
InChIKeyRGCXSIJNGZZMJX-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.41
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-2-(1,4-diazepan-1-yl)propanamide

2-(1,3-benzodioxol-5-yl)-2-(1,4-diazepan-1-yl)propanamide (PubChem CID 60997169) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-(1,4-diazepan-1-yl)propanamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-(1,4-diazepan-1-yl)propanamide
PubChem CID60997169
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-(1,4-diazepan-1-yl)propanamide
SMILESCC(C(N)=O)(c1ccc2c(c1)OCO2)N1CCCNCC1
InChIInChI=1S/C15H21N3O3/c1-15(14(16)19,18-7-2-5-17-6-8-18)11-3-4-12-13(9-11)21-10-20-12/h3-4,9,17H,2,5-8,10H2,1H3,(H2,16,19)
InChIKeyRGCXSIJNGZZMJX-UHFFFAOYSA-N
XLogP0.41
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-hydroxy-3-methoxyphenyl)-2-piperazin-1-ylpropanamide
CID 60992391
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropanoic acid
CID 43803405
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-1-ylpropanoic acid
CID 43803470
2-(1,4-diazepan-1-yl)-2-(2-fluorophenyl)propanamide
CID 54891219
3-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-2-oxobutanoic acid
CID 59570500
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-yl]piperazine
CID 95479293
2-(4-ethoxyphenyl)-2-piperazin-1-ylpropanamide
CID 60992132
1-(1,3-benzodioxol-5-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one
CID 19879432
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-piperazin-1-ylpropan-1-one
CID 95491466
2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetamide
CID 14514939
2-(1,3-benzodioxol-5-yl)-2-(ethylamino)propanamide
CID 60786055
ethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate
CID 60992972

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(1,4-diazepan-1-yl)propanamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(1,4-diazepan-1-yl)propanamide (CID 60997169) is 2-(1,3-benzodioxol-5-yl)-2-(1,4-diazepan-1-yl)propanamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-(1,4-diazepan-1-yl)propanamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-(1,4-diazepan-1-yl)propanamide is CC(C(N)=O)(c1ccc2c(c1)OCO2)N1CCCNCC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-(1,4-diazepan-1-yl)propanamide?
The InChIKey is RGCXSIJNGZZMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-15(14(16)19,18-7-2-5-17-6-8-18)11-3-4-12-13(9-11)21-10-20-12/h3-4,9,17H,2,5-8,10H2,1H3,(H2,16,19).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-(1,4-diazepan-1-yl)propanamide?
2-(1,3-benzodioxol-5-yl)-2-(1,4-diazepan-1-yl)propanamide has a molecular weight of 291.35 g/mol, XLogP of 0.41, 3 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-yl)-2-(1,4-diazepan-1-yl)propanamide is sourced from PubChem (CID 60997169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).