(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide

C17H24ClN3O3 — CID 9205539

IUPAC(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
SMILESCCOc1c(Cl)cc(/C=C/C(=O)NN2CCN(C)CC2)cc1OC
InChIInChI=1S/C17H24ClN3O3/c1-4-24-17-14(18)11-13(12-15(17)23-3)5-6-16(22)19-21-9-7-20(2)8-10-21/h5-6,11-12H,4,7-10H2,1-3H3,(H,19,22)/b6-5+
InChIKeySRDMLWFAMOLOEX-AATRIKPKSA-N
MW353.85 g/mol
LogP2.04
Rot. Bonds6

About (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide

(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide (PubChem CID 9205539) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
PubChem CID9205539
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Name(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
SMILESCCOc1c(Cl)cc(/C=C/C(=O)NN2CCN(C)CC2)cc1OC
InChIInChI=1S/C17H24ClN3O3/c1-4-24-17-14(18)11-13(12-15(17)23-3)5-6-16(22)19-21-9-7-20(2)8-10-21/h5-6,11-12H,4,7-10H2,1-3H3,(H,19,22)/b6-5+
InChIKeySRDMLWFAMOLOEX-AATRIKPKSA-N
XLogP2.04
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 76860857
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 78780979
N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629549
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315187
methyl 1-[(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 97426358
(E)-N-(1-benzylpiperidin-4-yl)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide
CID 26681698
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 26208549
N'-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-4-ethoxybenzohydrazide
CID 9480415
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3,4-difluorophenyl)prop-2-enamide
CID 9165711
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 9314064
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8748279

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide (CID 9205539) is (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide is CCOc1c(Cl)cc(/C=C/C(=O)NN2CCN(C)CC2)cc1OC.
What is the InChIKey of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide?
The InChIKey is SRDMLWFAMOLOEX-AATRIKPKSA-N. The full InChI is InChI=1S/C17H24ClN3O3/c1-4-24-17-14(18)11-13(12-15(17)23-3)5-6-16(22)19-21-9-7-20(2)8-10-21/h5-6,11-12H,4,7-10H2,1-3H3,(H,19,22)/b6-5+.
What are the key properties of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide?
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide has a molecular weight of 353.85 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide is sourced from PubChem (CID 9205539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).