(3,4-dimethoxy-5-prop-2-enylphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone

C19H28N2O3 — CID 71927979

IUPAC(3,4-dimethoxy-5-prop-2-enylphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
SMILESC=CCc1cc(C(=O)N2CC(C)C(N(C)C)C2)cc(OC)c1OC
InChIInChI=1S/C19H28N2O3/c1-7-8-14-9-15(10-17(23-5)18(14)24-6)19(22)21-11-13(2)16(12-21)20(3)4/h7,9-10,13,16H,1,8,11-12H2,2-6H3
InChIKeyYYUFGDIXPYKQOD-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.45
Rot. Bonds6

About (3,4-dimethoxy-5-prop-2-enylphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone

(3,4-dimethoxy-5-prop-2-enylphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone (PubChem CID 71927979) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (3,4-dimethoxy-5-prop-2-enylphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxy-5-prop-2-enylphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
PubChem CID71927979
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(3,4-dimethoxy-5-prop-2-enylphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
SMILESC=CCc1cc(C(=O)N2CC(C)C(N(C)C)C2)cc(OC)c1OC
InChIInChI=1S/C19H28N2O3/c1-7-8-14-9-15(10-17(23-5)18(14)24-6)19(22)21-11-13(2)16(12-21)20(3)4/h7,9-10,13,16H,1,8,11-12H2,2-6H3
InChIKeyYYUFGDIXPYKQOD-UHFFFAOYSA-N
XLogP2.45
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-4-cyclopropyl-1-(3,4-dimethoxy-5-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120978433
(3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562615
(3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562614
[3-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone;hydrochloride
CID 119485915
3,4-dimethoxy-N-methyl-N-(2-methylcyclohexyl)-5-prop-2-enylbenzamide
CID 112815511
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone
CID 119624177
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone;hydrochloride
CID 120742608
(3,4-dimethoxy-5-prop-2-enylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996854
(3,4-dimethoxy-5-prop-2-enylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572626
1-[4-[4-(3,4-dimethoxy-5-prop-2-enylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 27009194
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3,4-dimethoxy-5-prop-2-enylbenzoyl)piperazin-1-yl]methanone
CID 31957121
N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 55677135

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxy-5-prop-2-enylphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
The IUPAC name of (3,4-dimethoxy-5-prop-2-enylphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone (CID 71927979) is (3,4-dimethoxy-5-prop-2-enylphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxy-5-prop-2-enylphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxy-5-prop-2-enylphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone is C=CCc1cc(C(=O)N2CC(C)C(N(C)C)C2)cc(OC)c1OC.
What is the InChIKey of (3,4-dimethoxy-5-prop-2-enylphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
The InChIKey is YYUFGDIXPYKQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-7-8-14-9-15(10-17(23-5)18(14)24-6)19(22)21-11-13(2)16(12-21)20(3)4/h7,9-10,13,16H,1,8,11-12H2,2-6H3.
What are the key properties of (3,4-dimethoxy-5-prop-2-enylphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
(3,4-dimethoxy-5-prop-2-enylphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone has a molecular weight of 332.44 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxy-5-prop-2-enylphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 71927979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).