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

C25H33N3O3 — CID 11091160

IUPAC(E)-3-(4-methoxyphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIInChI=1S/C25H33N3O3/c1-30-22-12-9-21(10-13-22)11-14-25(29)26-15-5-6-16-27-17-19-28(20-18-27)23-7-3-4-8-24(23)31-2/h3-4,7-14H,5-6,15-20H2,1-2H3,(H,26,29)/b14-11+
InChIKeyPWYAMFWGADVMGC-SDNWHVSQSA-N
MW423.56 g/mol
LogP3.44
Rot. Bonds10

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

(E)-3-(4-methoxyphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide (PubChem CID 11091160) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide
PubChem CID11091160
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIInChI=1S/C25H33N3O3/c1-30-22-12-9-21(10-13-22)11-14-25(29)26-15-5-6-16-27-17-19-28(20-18-27)23-7-3-4-8-24(23)31-2/h3-4,7-14H,5-6,15-20H2,1-2H3,(H,26,29)/b14-11+
InChIKeyPWYAMFWGADVMGC-SDNWHVSQSA-N
XLogP3.44
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide (CID 11091160) is (E)-3-(4-methoxyphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide?
The InChIKey is PWYAMFWGADVMGC-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-30-22-12-9-21(10-13-22)11-14-25(29)26-15-5-6-16-27-17-19-28(20-18-27)23-7-3-4-8-24(23)31-2/h3-4,7-14H,5-6,15-20H2,1-2H3,(H,26,29)/b14-11+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide has a molecular weight of 423.56 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide is sourced from PubChem (CID 11091160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).