N-[2-(4-aminophenyl)ethyl]-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide

C21H23N3O4 — CID 119547884

IUPACN-[2-(4-aminophenyl)ethyl]-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide
SMILESNc1ccc(CCNC(=O)C2CCCN2C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H23N3O4/c22-16-6-3-14(4-7-16)9-10-23-20(25)17-2-1-11-24(17)21(26)15-5-8-18-19(12-15)28-13-27-18/h3-8,12,17H,1-2,9-11,13,22H2,(H,23,25)
InChIKeySJGJDYNHCXIFKR-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.96
Rot. Bonds5

About N-[2-(4-aminophenyl)ethyl]-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide

N-[2-(4-aminophenyl)ethyl]-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 119547884) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide
PubChem CID119547884
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-[2-(4-aminophenyl)ethyl]-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide
SMILESNc1ccc(CCNC(=O)C2CCCN2C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H23N3O4/c22-16-6-3-14(4-7-16)9-10-23-20(25)17-2-1-11-24(17)21(26)15-5-8-18-19(12-15)28-13-27-18/h3-8,12,17H,1-2,9-11,13,22H2,(H,23,25)
InChIKeySJGJDYNHCXIFKR-UHFFFAOYSA-N
XLogP1.96
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 119235014
N-(2-amino-1-cyclopropylethyl)-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide
CID 119613771
1-(1,3-benzodioxole-5-carbonyl)-N-piperidin-4-ylpyrrolidine-2-carboxamide
CID 119386716
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
(2S)-1-(1,3-benzodioxole-5-carbonyl)-N-[(2S)-2-(2-methylphenoxy)propyl]pyrrolidine-2-carboxamide
CID 124888429
(2R)-1-(1,3-benzodioxole-5-carbonyl)-N-[(2S)-2-(2-methylphenoxy)propyl]pyrrolidine-2-carboxamide
CID 124888424
3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
CID 119233054
1-(1,3-benzodioxole-5-carbonyl)-N-[2-(4-fluorophenyl)ethyl]azetidine-3-carboxamide
CID 90512937
(2R)-1-(1,3-benzodioxole-5-carbonyl)-N-(1H-pyrazol-4-yl)pyrrolidine-2-carboxamide
CID 94814435
[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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide (CID 119547884) is N-[2-(4-aminophenyl)ethyl]-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide is Nc1ccc(CCNC(=O)C2CCCN2C(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is SJGJDYNHCXIFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c22-16-6-3-14(4-7-16)9-10-23-20(25)17-2-1-11-24(17)21(26)15-5-8-18-19(12-15)28-13-27-18/h3-8,12,17H,1-2,9-11,13,22H2,(H,23,25).
What are the key properties of N-[2-(4-aminophenyl)ethyl]-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide?
N-[2-(4-aminophenyl)ethyl]-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 119547884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).