1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide

C22H30N2O4 — CID 42789419

IUPAC1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCCC1C(=O)N(Cc1ccc2c(c1)OCO2)CC1CCCCC1
InChIInChI=1S/C22H30N2O4/c1-16(25)24-11-5-8-19(24)22(26)23(13-17-6-3-2-4-7-17)14-18-9-10-20-21(12-18)28-15-27-20/h9-10,12,17,19H,2-8,11,13-15H2,1H3
InChIKeyVKAAYPOYMJCGQC-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.34
Rot. Bonds5

About 1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide

1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide (PubChem CID 42789419) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
PubChem CID42789419
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCCC1C(=O)N(Cc1ccc2c(c1)OCO2)CC1CCCCC1
InChIInChI=1S/C22H30N2O4/c1-16(25)24-11-5-8-19(24)22(26)23(13-17-6-3-2-4-7-17)14-18-9-10-20-21(12-18)28-15-27-20/h9-10,12,17,19H,2-8,11,13-15H2,1H3
InChIKeyVKAAYPOYMJCGQC-UHFFFAOYSA-N
XLogP3.34
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-methylsulfonylpyrrolidine-2-carboxamide
CID 51241357
1-[2-(1,3-benzodioxole-5-carbonyl)pyrrolidin-1-yl]ethanone
CID 82121597
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-N-ethylacetamide
CID 78801312
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclohexyl-N-methylacetamide
CID 78800834
4-benzyl-N-(cyclopentylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholine-2-carboxamide
CID 16755166
1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpiperidine-4-carboxamide
CID 32544635
1-(1,3-benzodioxole-5-carbonyl)-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]pyrrolidine-2-carboxamide
CID 127325677
3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(1,3-benzodioxol-5-ylmethyl)-1-ethylurea
CID 100857771
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperidine-2-carboxamide
CID 103808191
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(furan-2-carbonyl)-N-methylpiperidine-2-carboxamide
CID 55973868
N-[[4-(aminomethyl)phenyl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-cyclohexylmethanamine
CID 142934649

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide (CID 42789419) is 1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide is CC(=O)N1CCCC1C(=O)N(Cc1ccc2c(c1)OCO2)CC1CCCCC1.
What is the InChIKey of 1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is VKAAYPOYMJCGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-16(25)24-11-5-8-19(24)22(26)23(13-17-6-3-2-4-7-17)14-18-9-10-20-21(12-18)28-15-27-20/h9-10,12,17,19H,2-8,11,13-15H2,1H3.
What are the key properties of 1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide?
1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 386.49 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42789419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).