3-(4-ethoxy-3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

C23H29N3O3 — CID 78791975

IUPAC3-(4-ethoxy-3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCCOc1ccc(C=CC(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1OC
InChIInChI=1S/C23H29N3O3/c1-4-29-21-11-5-18(17-22(21)28-3)6-12-23(27)24-19-7-9-20(10-8-19)26-15-13-25(2)14-16-26/h5-12,17H,4,13-16H2,1-3H3,(H,24,27)
InChIKeyRABBOJULTOWWKA-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.50
Rot. Bonds7

About 3-(4-ethoxy-3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

3-(4-ethoxy-3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 78791975) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 3-(4-ethoxy-3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-ethoxy-3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID78791975
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name3-(4-ethoxy-3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCCOc1ccc(C=CC(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1OC
InChIInChI=1S/C23H29N3O3/c1-4-29-21-11-5-18(17-22(21)28-3)6-12-23(27)24-19-7-9-20(10-8-19)26-15-13-25(2)14-16-26/h5-12,17H,4,13-16H2,1-3H3,(H,24,27)
InChIKeyRABBOJULTOWWKA-UHFFFAOYSA-N
XLogP3.50
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 1107601
(E)-N-(4-aminophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 28854464
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide
CID 719545
N-[4-(dimethylamino)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5183388
N-[4-(diethylamino)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5183385
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 39953622
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 24535255
(E)-3-(2-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 30857760
(E)-N-(3-chloro-4-methoxyphenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 5449139
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 1122694
(E)-3-(3-bromo-4-methoxyphenyl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 1189198
3-(4-ethoxy-3-methoxyphenyl)-N-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide
CID 72686620

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 78791975) is 3-(4-ethoxy-3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(4-ethoxy-3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(4-ethoxy-3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is CCOc1ccc(C=CC(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1OC.
What is the InChIKey of 3-(4-ethoxy-3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is RABBOJULTOWWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-4-29-21-11-5-18(17-22(21)28-3)6-12-23(27)24-19-7-9-20(10-8-19)26-15-13-25(2)14-16-26/h5-12,17H,4,13-16H2,1-3H3,(H,24,27).
What are the key properties of 3-(4-ethoxy-3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
3-(4-ethoxy-3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 395.50 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 78791975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).