(3,4-dimethoxy-5-prop-2-enylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone

C18H26N2O3 — CID 120572626

IUPAC(3,4-dimethoxy-5-prop-2-enylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
SMILESC=CCc1cc(C(=O)N2CCNC(C)C2C)cc(OC)c1OC
InChIInChI=1S/C18H26N2O3/c1-6-7-14-10-15(11-16(22-4)17(14)23-5)18(21)20-9-8-19-12(2)13(20)3/h6,10-13,19H,1,7-9H2,2-5H3
InChIKeyNASIGMJMLRYNHH-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.25
Rot. Bonds5

About (3,4-dimethoxy-5-prop-2-enylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone

(3,4-dimethoxy-5-prop-2-enylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone (PubChem CID 120572626) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (3,4-dimethoxy-5-prop-2-enylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3,4-dimethoxy-5-prop-2-enylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
PubChem CID120572626
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(3,4-dimethoxy-5-prop-2-enylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
SMILESC=CCc1cc(C(=O)N2CCNC(C)C2C)cc(OC)c1OC
InChIInChI=1S/C18H26N2O3/c1-6-7-14-10-15(11-16(22-4)17(14)23-5)18(21)20-9-8-19-12(2)13(20)3/h6,10-13,19H,1,7-9H2,2-5H3
InChIKeyNASIGMJMLRYNHH-UHFFFAOYSA-N
XLogP2.25
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-4-ethoxy-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120573154
(4-butoxy-3-chloro-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572680
(4-butoxy-3-chloro-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120572679
(3,4-dimethoxy-5-prop-2-enylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120729626
(3,4-dimethoxy-5-prop-2-enylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996854
(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
1-(2,3-dimethylpiperazin-1-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride
CID 120570765
(3,4-dimethoxy-5-prop-2-enylphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 71927979
methyl (2R)-1-(3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoyl)azetidine-2-carboxylate
CID 68684071
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone
CID 119624177
[3-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone;hydrochloride
CID 119485915

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxy-5-prop-2-enylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone?
The IUPAC name of (3,4-dimethoxy-5-prop-2-enylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone (CID 120572626) is (3,4-dimethoxy-5-prop-2-enylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (3,4-dimethoxy-5-prop-2-enylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for (3,4-dimethoxy-5-prop-2-enylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone is C=CCc1cc(C(=O)N2CCNC(C)C2C)cc(OC)c1OC.
What is the InChIKey of (3,4-dimethoxy-5-prop-2-enylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone?
The InChIKey is NASIGMJMLRYNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-6-7-14-10-15(11-16(22-4)17(14)23-5)18(21)20-9-8-19-12(2)13(20)3/h6,10-13,19H,1,7-9H2,2-5H3.
What are the key properties of (3,4-dimethoxy-5-prop-2-enylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone?
(3,4-dimethoxy-5-prop-2-enylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone has a molecular weight of 318.42 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxy-5-prop-2-enylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 120572626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).