(E)-3-(4-chlorophenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]prop-2-enamide

C23H28ClN3O2 — CID 39993399

IUPAC(E)-3-(4-chlorophenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]prop-2-enamide
SMILESCOc1ccc(N2CCN(CCCNC(=O)/C=C/c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C23H28ClN3O2/c1-29-22-10-8-21(9-11-22)27-17-15-26(16-18-27)14-2-13-25-23(28)12-5-19-3-6-20(24)7-4-19/h3-12H,2,13-18H2,1H3,(H,25,28)/b12-5+
InChIKeyZYIPMIMPLPADNZ-LFYBBSHMSA-N
MW413.95 g/mol
LogP3.69
Rot. Bonds8

About (E)-3-(4-chlorophenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]prop-2-enamide (PubChem CID 39993399) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]prop-2-enamide
PubChem CID39993399
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name(E)-3-(4-chlorophenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]prop-2-enamide
SMILESCOc1ccc(N2CCN(CCCNC(=O)/C=C/c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C23H28ClN3O2/c1-29-22-10-8-21(9-11-22)27-17-15-26(16-18-27)14-2-13-25-23(28)12-5-19-3-6-20(24)7-4-19/h3-12H,2,13-18H2,1H3,(H,25,28)/b12-5+
InChIKeyZYIPMIMPLPADNZ-LFYBBSHMSA-N
XLogP3.69
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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
(E)-3-(4-chlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide
CID 110440061
(E)-3-(4-chlorophenyl)-N-(3-piperazin-1-ylpropyl)prop-2-enamide
CID 43443260
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide
CID 46417905
(E)-3-(4-chlorophenyl)-N-(4-piperidin-1-ylbutyl)prop-2-enamide
CID 110440064
N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-N-methyloxamide
CID 42390380
(Z)-3-(4-methoxyphenyl)-N-[2-[4-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 92903724
3-(4-methoxyphenyl)-N-[2-[4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 1008919
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3-methoxybenzamide
CID 10000302
(E)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 9082041
1-(5-chloro-2-methoxyphenyl)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea
CID 22430341
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]prop-2-enamide (CID 39993399) is (E)-3-(4-chlorophenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]prop-2-enamide is COc1ccc(N2CCN(CCCNC(=O)/C=C/c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]prop-2-enamide?
The InChIKey is ZYIPMIMPLPADNZ-LFYBBSHMSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-29-22-10-8-21(9-11-22)27-17-15-26(16-18-27)14-2-13-25-23(28)12-5-19-3-6-20(24)7-4-19/h3-12H,2,13-18H2,1H3,(H,25,28)/b12-5+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]prop-2-enamide has a molecular weight of 413.95 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]prop-2-enamide is sourced from PubChem (CID 39993399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).