(3,4-dimethoxy-5-prop-2-enylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

C20H30ClN3O3 — CID 120996854

IUPAC(3,4-dimethoxy-5-prop-2-enylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESC=CCc1cc(C(=O)N2CCC(N3CCNCC3)C2)cc(OC)c1OC.Cl
InChIInChI=1S/C20H29N3O3.ClH/c1-4-5-15-12-16(13-18(25-2)19(15)26-3)20(24)23-9-6-17(14-23)22-10-7-21-8-11-22;/h4,12-13,17,21H,1,5-11,14H2,2-3H3;1H
InChIKeyVHJBRSREYVPTII-UHFFFAOYSA-N
MW395.93 g/mol
LogP1.97
Rot. Bonds6

About (3,4-dimethoxy-5-prop-2-enylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

(3,4-dimethoxy-5-prop-2-enylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (PubChem CID 120996854) has the molecular formula C20H30ClN3O3 and a molecular weight of 395.93 g/mol. Its IUPAC name is (3,4-dimethoxy-5-prop-2-enylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(3,4-dimethoxy-5-prop-2-enylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
PubChem CID120996854
Molecular FormulaC20H30ClN3O3
Molecular Weight395.93 g/mol
Exact Mass395.20
IUPAC Name(3,4-dimethoxy-5-prop-2-enylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESC=CCc1cc(C(=O)N2CCC(N3CCNCC3)C2)cc(OC)c1OC.Cl
InChIInChI=1S/C20H29N3O3.ClH/c1-4-5-15-12-16(13-18(25-2)19(15)26-3)20(24)23-9-6-17(14-23)22-10-7-21-8-11-22;/h4,12-13,17,21H,1,5-11,14H2,2-3H3;1H
InChIKeyVHJBRSREYVPTII-UHFFFAOYSA-N
XLogP1.97
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone;hydrochloride
CID 119485915
(3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562614
(3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562615
(3-chloro-5-methoxy-4-propoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120998089
1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
CID 120996197
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone
CID 119624177
(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997526
(3,4-dimethoxy-5-prop-2-enylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572626
(3-piperazin-1-ylpyrrolidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 120997118
(3,5-dimethylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994448
(3R,4R)-4-cyclopropyl-1-(3,4-dimethoxy-5-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120978433
(4,5-dichloro-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996486

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxy-5-prop-2-enylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The IUPAC name of (3,4-dimethoxy-5-prop-2-enylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (CID 120996854) is (3,4-dimethoxy-5-prop-2-enylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (3,4-dimethoxy-5-prop-2-enylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The canonical SMILES for (3,4-dimethoxy-5-prop-2-enylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is C=CCc1cc(C(=O)N2CCC(N3CCNCC3)C2)cc(OC)c1OC.Cl.
What is the InChIKey of (3,4-dimethoxy-5-prop-2-enylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The InChIKey is VHJBRSREYVPTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3.ClH/c1-4-5-15-12-16(13-18(25-2)19(15)26-3)20(24)23-9-6-17(14-23)22-10-7-21-8-11-22;/h4,12-13,17,21H,1,5-11,14H2,2-3H3;1H.
What are the key properties of (3,4-dimethoxy-5-prop-2-enylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
(3,4-dimethoxy-5-prop-2-enylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride has a molecular weight of 395.93 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxy-5-prop-2-enylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120996854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).