(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide

C24H30ClN3O3 — CID 46417905

IUPAC(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCCN2CCN(c3ccccc3)CC2)cc(Cl)c1OC
InChIInChI=1S/C24H30ClN3O3/c1-30-22-18-19(17-21(25)24(22)31-2)9-10-23(29)26-11-6-12-27-13-15-28(16-14-27)20-7-4-3-5-8-20/h3-5,7-10,17-18H,6,11-16H2,1-2H3,(H,26,29)/b10-9+
InChIKeySDCCLKVJKDMBEU-MDZDMXLPSA-N
MW443.98 g/mol
LogP3.70
Rot. Bonds9

About (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide (PubChem CID 46417905) has the molecular formula C24H30ClN3O3 and a molecular weight of 443.98 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide
PubChem CID46417905
Molecular FormulaC24H30ClN3O3
Molecular Weight443.98 g/mol
Exact Mass443.20
IUPAC Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCCN2CCN(c3ccccc3)CC2)cc(Cl)c1OC
InChIInChI=1S/C24H30ClN3O3/c1-30-22-18-19(17-21(25)24(22)31-2)9-10-23(29)26-11-6-12-27-13-15-28(16-14-27)20-7-4-3-5-8-20/h3-5,7-10,17-18H,6,11-16H2,1-2H3,(H,26,29)/b10-9+
InChIKeySDCCLKVJKDMBEU-MDZDMXLPSA-N
XLogP3.70
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 78780979
(E)-3-(3-chloro-4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide
CID 38756154
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6277320
(E)-3-(4-chlorophenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]prop-2-enamide
CID 39993399
N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75355316
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 9482996
(E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 13362842
(E)-3-(3,4-dimethoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 2318345
5-chloro-2-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224442
(E)-5-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one
CID 6437941
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(2-methylpropoxy)propyl]prop-2-enamide
CID 33235992
(E)-3-(4-chlorophenyl)-N-[3-[4-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6034169

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide (CID 46417905) is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide is COc1cc(/C=C/C(=O)NCCCN2CCN(c3ccccc3)CC2)cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide?
The InChIKey is SDCCLKVJKDMBEU-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H30ClN3O3/c1-30-22-18-19(17-21(25)24(22)31-2)9-10-23(29)26-11-6-12-27-13-15-28(16-14-27)20-7-4-3-5-8-20/h3-5,7-10,17-18H,6,11-16H2,1-2H3,(H,26,29)/b10-9+.
What are the key properties of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide?
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide has a molecular weight of 443.98 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 46417905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).