N-(2-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide

C18H18N2O3 — CID 959482

IUPACN-(2-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccccc1N1CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O3/c21-18(13-7-8-16-17(11-13)23-12-22-16)19-14-5-1-2-6-15(14)20-9-3-4-10-20/h1-2,5-8,11H,3-4,9-10,12H2,(H,19,21)
InChIKeyYJBCOMGMRCSYLB-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.27
Rot. Bonds3

About N-(2-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide

N-(2-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 959482) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is N-(2-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(2-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide
PubChem CID959482
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC NameN-(2-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccccc1N1CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O3/c21-18(13-7-8-16-17(11-13)23-12-22-16)19-14-5-1-2-6-15(14)20-9-3-4-10-20/h1-2,5-8,11H,3-4,9-10,12H2,(H,19,21)
InChIKeyYJBCOMGMRCSYLB-UHFFFAOYSA-N
XLogP3.27
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-(4-(Benzo[d][1,3]dioxole-5-carbonyl)piperazin-1-yl)phenyl)ethanone
CID 1245700
N-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 321423
N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]methyl]benzamide
CID 11690271
1,3-benzodioxol-5-yl(2,3-dihydro-1H-indol-1-yl)methanone
CID 669591
N-(2-carbamoylphenyl)-1,3-benzodioxole-5-carboxamide
CID 803518
N-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 844944
N-[2-(tert-butylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 847830
N-(2-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 669590
Benzo[1,3]dioxol-5-yl-[4-(4-fluoro-phenyl)-piperazin-1-yl]-methanone
CID 647876
Methylenedioxybenzoyl ethyl PABA
CID 785868
N-(2-Methoxy-5-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 647869
N-(4-Chlorophenyl)-1,3-benzodioxole-5-carboxamide
CID 669588

Frequently Asked Questions

What is the IUPAC name of N-(2-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(2-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide (CID 959482) is N-(2-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(2-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(2-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccccc1N1CCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(2-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is YJBCOMGMRCSYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c21-18(13-7-8-16-17(11-13)23-12-22-16)19-14-5-1-2-6-15(14)20-9-3-4-10-20/h1-2,5-8,11H,3-4,9-10,12H2,(H,19,21).
What are the key properties of N-(2-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide?
N-(2-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 310.35 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 959482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).