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

C24H30ClN3O2 — CID 11102013

IUPAC(E)-3-(4-chlorophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H30ClN3O2/c1-30-23-7-3-2-6-22(23)28-18-16-27(17-19-28)15-5-4-14-26-24(29)13-10-20-8-11-21(25)12-9-20/h2-3,6-13H,4-5,14-19H2,1H3,(H,26,29)/b13-10+
InChIKeyQQXFYZWQVQXWMO-JLHYYAGUSA-N
MW427.98 g/mol
LogP4.08
Rot. Bonds9

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

(E)-3-(4-chlorophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide (PubChem CID 11102013) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide
PubChem CID11102013
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC Name(E)-3-(4-chlorophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H30ClN3O2/c1-30-23-7-3-2-6-22(23)28-18-16-27(17-19-28)15-5-4-14-26-24(29)13-10-20-8-11-21(25)12-9-20/h2-3,6-13H,4-5,14-19H2,1H3,(H,26,29)/b13-10+
InChIKeyQQXFYZWQVQXWMO-JLHYYAGUSA-N
XLogP4.08
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide (CID 11102013) is (E)-3-(4-chlorophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide is COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(Cl)cc2)CC1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide?
The InChIKey is QQXFYZWQVQXWMO-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H30ClN3O2/c1-30-23-7-3-2-6-22(23)28-18-16-27(17-19-28)15-5-4-14-26-24(29)13-10-20-8-11-21(25)12-9-20/h2-3,6-13H,4-5,14-19H2,1H3,(H,26,29)/b13-10+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide has a molecular weight of 427.98 g/mol, XLogP of 4.08, 9 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-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide is sourced from PubChem (CID 11102013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).