(E)-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(4-dodecoxy-3,5-dimethoxyphenyl)prop-2-enamide

C35H53N3O4 — CID 70291817

IUPAC(E)-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(4-dodecoxy-3,5-dimethoxyphenyl)prop-2-enamide
SMILESCCCCCCCCCCCCOc1c(OC)cc(/C=C/C(=O)NN2CCN(c3ccc(C)cc3C)CC2)cc1OC
InChIInChI=1S/C35H53N3O4/c1-6-7-8-9-10-11-12-13-14-15-24-42-35-32(40-4)26-30(27-33(35)41-5)17-19-34(39)36-38-22-20-37(21-23-38)31-18-16-28(2)25-29(31)3/h16-19,25-27H,6-15,20-24H2,1-5H3,(H,36,39)/b19-17+
InChIKeyKSRAAGBRYFRLQY-HTXNQAPBSA-N
MW579.83 g/mol
LogP7.49
Rot. Bonds18

About (E)-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(4-dodecoxy-3,5-dimethoxyphenyl)prop-2-enamide

(E)-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(4-dodecoxy-3,5-dimethoxyphenyl)prop-2-enamide (PubChem CID 70291817) has the molecular formula C35H53N3O4 and a molecular weight of 579.83 g/mol. Its IUPAC name is (E)-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(4-dodecoxy-3,5-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(4-dodecoxy-3,5-dimethoxyphenyl)prop-2-enamide
PubChem CID70291817
Molecular FormulaC35H53N3O4
Molecular Weight579.83 g/mol
Exact Mass579.40
IUPAC Name(E)-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(4-dodecoxy-3,5-dimethoxyphenyl)prop-2-enamide
SMILESCCCCCCCCCCCCOc1c(OC)cc(/C=C/C(=O)NN2CCN(c3ccc(C)cc3C)CC2)cc1OC
InChIInChI=1S/C35H53N3O4/c1-6-7-8-9-10-11-12-13-14-15-24-42-35-32(40-4)26-30(27-33(35)41-5)17-19-34(39)36-38-22-20-37(21-23-38)31-18-16-28(2)25-29(31)3/h16-19,25-27H,6-15,20-24H2,1-5H3,(H,36,39)/b19-17+
InChIKeyKSRAAGBRYFRLQY-HTXNQAPBSA-N
XLogP7.49
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.83
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(4-dodecoxy-3,5-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(4-dodecoxy-3,5-dimethoxyphenyl)prop-2-enamide (CID 70291817) is (E)-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(4-dodecoxy-3,5-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(4-dodecoxy-3,5-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(4-dodecoxy-3,5-dimethoxyphenyl)prop-2-enamide is CCCCCCCCCCCCOc1c(OC)cc(/C=C/C(=O)NN2CCN(c3ccc(C)cc3C)CC2)cc1OC.
What is the InChIKey of (E)-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(4-dodecoxy-3,5-dimethoxyphenyl)prop-2-enamide?
The InChIKey is KSRAAGBRYFRLQY-HTXNQAPBSA-N. The full InChI is InChI=1S/C35H53N3O4/c1-6-7-8-9-10-11-12-13-14-15-24-42-35-32(40-4)26-30(27-33(35)41-5)17-19-34(39)36-38-22-20-37(21-23-38)31-18-16-28(2)25-29(31)3/h16-19,25-27H,6-15,20-24H2,1-5H3,(H,36,39)/b19-17+.
What are the key properties of (E)-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(4-dodecoxy-3,5-dimethoxyphenyl)prop-2-enamide?
(E)-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(4-dodecoxy-3,5-dimethoxyphenyl)prop-2-enamide has a molecular weight of 579.83 g/mol, XLogP of 7.49, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(4-dodecoxy-3,5-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 70291817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).