1-(1,3-benzodioxole-5-carbonyl)-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]pyrrolidine-2-carboxamide

C21H29N3O4 — CID 127325677

IUPAC1-(1,3-benzodioxole-5-carbonyl)-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]pyrrolidine-2-carboxamide
SMILESCN1CCCC(CN(C)C(=O)C2CCCN2C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C21H29N3O4/c1-22-9-3-5-15(12-22)13-23(2)21(26)17-6-4-10-24(17)20(25)16-7-8-18-19(11-16)28-14-27-18/h7-8,11,15,17H,3-6,9-10,12-14H2,1-2H3
InChIKeyDTZXUWMQIJANRY-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.82
Rot. Bonds4

About 1-(1,3-benzodioxole-5-carbonyl)-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]pyrrolidine-2-carboxamide

1-(1,3-benzodioxole-5-carbonyl)-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 127325677) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 1-(1,3-benzodioxole-5-carbonyl)-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxole-5-carbonyl)-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID127325677
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name1-(1,3-benzodioxole-5-carbonyl)-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]pyrrolidine-2-carboxamide
SMILESCN1CCCC(CN(C)C(=O)C2CCCN2C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C21H29N3O4/c1-22-9-3-5-15(12-22)13-23(2)21(26)17-6-4-10-24(17)20(25)16-7-8-18-19(11-16)28-14-27-18/h7-8,11,15,17H,3-6,9-10,12-14H2,1-2H3
InChIKeyDTZXUWMQIJANRY-UHFFFAOYSA-N
XLogP1.82
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
CID 119233054
[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543515
[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-(4-methoxyphenyl)methanone
CID 110394905
1-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 119167712
(2S)-N-(cyclopentylmethyl)-1-(2-hydroxybenzoyl)-N-methylpyrrolidine-2-carboxamide
CID 97209312
1-[2-(1,3-benzodioxole-5-carbonyl)pyrrolidin-1-yl]ethanone
CID 82121597
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid
CID 51885517
1-(1,3-benzodioxole-5-carbonyl)-N-piperidin-4-ylpyrrolidine-2-carboxamide
CID 119386716
N-(2-amino-1-cyclopropylethyl)-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide
CID 119613771
5-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 119235014
1-(1,3-benzodioxole-5-carbonyl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide;hydrochloride
CID 119450444
cis-(1R,3S)-3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678369

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]pyrrolidine-2-carboxamide (CID 127325677) is 1-(1,3-benzodioxole-5-carbonyl)-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxole-5-carbonyl)-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxole-5-carbonyl)-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]pyrrolidine-2-carboxamide is CN1CCCC(CN(C)C(=O)C2CCCN2C(=O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxole-5-carbonyl)-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is DTZXUWMQIJANRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-22-9-3-5-15(12-22)13-23(2)21(26)17-6-4-10-24(17)20(25)16-7-8-18-19(11-16)28-14-27-18/h7-8,11,15,17H,3-6,9-10,12-14H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxole-5-carbonyl)-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]pyrrolidine-2-carboxamide?
1-(1,3-benzodioxole-5-carbonyl)-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxole-5-carbonyl)-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 127325677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).