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

C21H26ClN3O3 — CID 120729626

IUPAC(3,4-dimethoxy-5-prop-2-enylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
SMILESC=CCc1cc(C(=O)N2CCNCC2c2cccnc2)cc(OC)c1OC.Cl
InChIInChI=1S/C21H25N3O3.ClH/c1-4-6-15-11-17(12-19(26-2)20(15)27-3)21(25)24-10-9-23-14-18(24)16-7-5-8-22-13-16;/h4-5,7-8,11-13,18,23H,1,6,9-10,14H2,2-3H3;1H
InChIKeyVEIUHYVSBQZUFK-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.04
Rot. Bonds6

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

(3,4-dimethoxy-5-prop-2-enylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 120729626) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is (3,4-dimethoxy-5-prop-2-enylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(3,4-dimethoxy-5-prop-2-enylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
PubChem CID120729626
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name(3,4-dimethoxy-5-prop-2-enylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
SMILESC=CCc1cc(C(=O)N2CCNCC2c2cccnc2)cc(OC)c1OC.Cl
InChIInChI=1S/C21H25N3O3.ClH/c1-4-6-15-11-17(12-19(26-2)20(15)27-3)21(25)24-10-9-23-14-18(24)16-7-5-8-22-13-16;/h4-5,7-8,11-13,18,23H,1,6,9-10,14H2,2-3H3;1H
InChIKeyVEIUHYVSBQZUFK-UHFFFAOYSA-N
XLogP3.04
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.04
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

(3,5-dimethoxy-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731703
(4-prop-2-enoxyphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120729058
(4-prop-2-enoxyphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729059
2-[2-methoxy-4-(2-pyridin-3-ylpiperazine-1-carbonyl)phenoxy]acetamide
CID 120730640
(4-cyclopentyloxy-3-methoxyphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120729126
[4-(3-methoxypropoxy)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120730857
(3-propoxyphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731539
(3,4-dimethoxy-5-prop-2-enylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572626
N-prop-2-enyl-3-(2-pyridin-3-ylpiperazine-1-carbonyl)benzenesulfonamide;hydrochloride
CID 120729692
2-(3-fluoro-4-methoxyphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120731152
[4-fluoro-3-(methylsulfanylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120730890
(3-fluoro-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731159

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxy-5-prop-2-enylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of (3,4-dimethoxy-5-prop-2-enylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride (CID 120729626) is (3,4-dimethoxy-5-prop-2-enylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (3,4-dimethoxy-5-prop-2-enylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for (3,4-dimethoxy-5-prop-2-enylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride is C=CCc1cc(C(=O)N2CCNCC2c2cccnc2)cc(OC)c1OC.Cl.
What is the InChIKey of (3,4-dimethoxy-5-prop-2-enylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is VEIUHYVSBQZUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3.ClH/c1-4-6-15-11-17(12-19(26-2)20(15)27-3)21(25)24-10-9-23-14-18(24)16-7-5-8-22-13-16;/h4-5,7-8,11-13,18,23H,1,6,9-10,14H2,2-3H3;1H.
What are the key properties of (3,4-dimethoxy-5-prop-2-enylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride?
(3,4-dimethoxy-5-prop-2-enylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 403.91 g/mol, XLogP of 3.04, 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)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120729626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).