N-(2-methyl-4-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide

C19H20N2O3 — CID 42157747

IUPACN-(2-methyl-4-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(N2CCCC2)ccc1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N2O3/c1-13-10-15(21-8-2-3-9-21)5-6-16(13)20-19(22)14-4-7-17-18(11-14)24-12-23-17/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,20,22)
InChIKeyRMOQUVXSNSWQKO-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.58
Rot. Bonds3

About N-(2-methyl-4-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide

N-(2-methyl-4-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 42157747) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is N-(2-methyl-4-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-4-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide
PubChem CID42157747
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC NameN-(2-methyl-4-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(N2CCCC2)ccc1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N2O3/c1-13-10-15(21-8-2-3-9-21)5-6-16(13)20-19(22)14-4-7-17-18(11-14)24-12-23-17/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,20,22)
InChIKeyRMOQUVXSNSWQKO-UHFFFAOYSA-N
XLogP3.58
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)benzamide
CID 42157583
3-methoxy-4-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)benzamide
CID 42039924
3-(dimethylamino)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)benzamide
CID 42157817
N-[2-methyl-4-(piperazine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 23828275
N-(2,4-dimethylphenyl)-4-piperidin-1-ylbenzamide
CID 21173697
2,5-dimethyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)furan-3-carboxamide
CID 42038603
1-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea
CID 49471359
N-[4-[(2-aminoacetyl)amino]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 39185578
N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7582189
6-methoxy-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pyridine-3-carboxamide
CID 42040009
N-(5-carbamoyl-2-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 23992808
N-(5-bromo-4-fluoro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 103274651

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(2-methyl-4-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide (CID 42157747) is N-(2-methyl-4-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(2-methyl-4-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(2-methyl-4-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide is Cc1cc(N2CCCC2)ccc1NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(2-methyl-4-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is RMOQUVXSNSWQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-13-10-15(21-8-2-3-9-21)5-6-16(13)20-19(22)14-4-7-17-18(11-14)24-12-23-17/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,20,22).
What are the key properties of N-(2-methyl-4-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide?
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 324.38 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42157747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).