(2E,5E)-6-(3,4-dimethoxyphenyl)-4-imino-1-(4-methylpiperazin-1-yl)hexa-2,5-dien-1-one

C19H25N3O3 — CID 89013625

IUPAC(2E,5E)-6-(3,4-dimethoxyphenyl)-4-imino-1-(4-methylpiperazin-1-yl)hexa-2,5-dien-1-one
SMILES[H]/N=C(\C=C\C(=O)N1CCN(C)CC1)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H25N3O3/c1-21-10-12-22(13-11-21)19(23)9-7-16(20)6-4-15-5-8-17(24-2)18(14-15)25-3/h4-9,14,20H,10-13H2,1-3H3/b6-4+,9-7+,20-16-
InChIKeyMKVGZQRZFRUGIF-BABNQAMTSA-N
MW343.43 g/mol
LogP2.07
Rot. Bonds6

About (2E,5E)-6-(3,4-dimethoxyphenyl)-4-imino-1-(4-methylpiperazin-1-yl)hexa-2,5-dien-1-one

(2E,5E)-6-(3,4-dimethoxyphenyl)-4-imino-1-(4-methylpiperazin-1-yl)hexa-2,5-dien-1-one (PubChem CID 89013625) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (2E,5E)-6-(3,4-dimethoxyphenyl)-4-imino-1-(4-methylpiperazin-1-yl)hexa-2,5-dien-1-one.

Molecular Properties

Compound Name(2E,5E)-6-(3,4-dimethoxyphenyl)-4-imino-1-(4-methylpiperazin-1-yl)hexa-2,5-dien-1-one
PubChem CID89013625
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(2E,5E)-6-(3,4-dimethoxyphenyl)-4-imino-1-(4-methylpiperazin-1-yl)hexa-2,5-dien-1-one
SMILES[H]/N=C(\C=C\C(=O)N1CCN(C)CC1)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H25N3O3/c1-21-10-12-22(13-11-21)19(23)9-7-16(20)6-4-15-5-8-17(24-2)18(14-15)25-3/h4-9,14,20H,10-13H2,1-3H3/b6-4+,9-7+,20-16-
InChIKeyMKVGZQRZFRUGIF-BABNQAMTSA-N
XLogP2.07
TPSA65.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(2E,5E)-6-(3,4-dimethoxyphenyl)-4-methoxyimino-1-(4-methylpiperazin-1-yl)hexa-2,5-dien-1-one
CID 158241009
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
3-(3-bromo-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;hydrochloride
CID 73452795
(E)-3-(3-methoxy-4-propoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 19167488
3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
CID 54788106
6-(3,4-dimethoxyphenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)hexa-2,5-diene-1,4-dione
CID 74319464
(Z)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide
CID 93045933
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 121032012
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4045785

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-6-(3,4-dimethoxyphenyl)-4-imino-1-(4-methylpiperazin-1-yl)hexa-2,5-dien-1-one?
The IUPAC name of (2E,5E)-6-(3,4-dimethoxyphenyl)-4-imino-1-(4-methylpiperazin-1-yl)hexa-2,5-dien-1-one (CID 89013625) is (2E,5E)-6-(3,4-dimethoxyphenyl)-4-imino-1-(4-methylpiperazin-1-yl)hexa-2,5-dien-1-one.
What is the SMILES notation for (2E,5E)-6-(3,4-dimethoxyphenyl)-4-imino-1-(4-methylpiperazin-1-yl)hexa-2,5-dien-1-one?
The canonical SMILES for (2E,5E)-6-(3,4-dimethoxyphenyl)-4-imino-1-(4-methylpiperazin-1-yl)hexa-2,5-dien-1-one is [H]/N=C(\C=C\C(=O)N1CCN(C)CC1)/C=C/c1ccc(OC)c(OC)c1.
What is the InChIKey of (2E,5E)-6-(3,4-dimethoxyphenyl)-4-imino-1-(4-methylpiperazin-1-yl)hexa-2,5-dien-1-one?
The InChIKey is MKVGZQRZFRUGIF-BABNQAMTSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-21-10-12-22(13-11-21)19(23)9-7-16(20)6-4-15-5-8-17(24-2)18(14-15)25-3/h4-9,14,20H,10-13H2,1-3H3/b6-4+,9-7+,20-16-.
What are the key properties of (2E,5E)-6-(3,4-dimethoxyphenyl)-4-imino-1-(4-methylpiperazin-1-yl)hexa-2,5-dien-1-one?
(2E,5E)-6-(3,4-dimethoxyphenyl)-4-imino-1-(4-methylpiperazin-1-yl)hexa-2,5-dien-1-one has a molecular weight of 343.43 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-6-(3,4-dimethoxyphenyl)-4-imino-1-(4-methylpiperazin-1-yl)hexa-2,5-dien-1-one is sourced from PubChem (CID 89013625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).