2-(3,4-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-1-carboxamide

C22H29N3O3 — CID 86929184

IUPAC2-(3,4-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(C2CCCN2C(=O)NCc2ccc(N(C)C)cc2)cc1OC
InChIInChI=1S/C22H29N3O3/c1-24(2)18-10-7-16(8-11-18)15-23-22(26)25-13-5-6-19(25)17-9-12-20(27-3)21(14-17)28-4/h7-12,14,19H,5-6,13,15H2,1-4H3,(H,23,26)
InChIKeyJQEVSUHXKYTXFO-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.82
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-1-carboxamide

2-(3,4-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-1-carboxamide (PubChem CID 86929184) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-1-carboxamide
PubChem CID86929184
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(C2CCCN2C(=O)NCc2ccc(N(C)C)cc2)cc1OC
InChIInChI=1S/C22H29N3O3/c1-24(2)18-10-7-16(8-11-18)15-23-22(26)25-13-5-6-19(25)17-9-12-20(27-3)21(14-17)28-4/h7-12,14,19H,5-6,13,15H2,1-4H3,(H,23,26)
InChIKeyJQEVSUHXKYTXFO-UHFFFAOYSA-N
XLogP3.82
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 18154932
[4-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methylurea
CID 42938821
(2R)-N-[[4-(dimethylamino)phenyl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 110909640
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 18147717
(2S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 52521085
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone
CID 78841274
N-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 31060671
2-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120974677
(2S)-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 94171528
3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 119700980
3-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 42936282

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-1-carboxamide (CID 86929184) is 2-(3,4-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-1-carboxamide is COc1ccc(C2CCCN2C(=O)NCc2ccc(N(C)C)cc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-1-carboxamide?
The InChIKey is JQEVSUHXKYTXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-24(2)18-10-7-16(8-11-18)15-23-22(26)25-13-5-6-19(25)17-9-12-20(27-3)21(14-17)28-4/h7-12,14,19H,5-6,13,15H2,1-4H3,(H,23,26).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-1-carboxamide?
2-(3,4-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 383.49 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 86929184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).