3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(2-methylphenyl)piperazin-1-yl]prop-2-enamide

C32H47N3O4 — CID 70291471

IUPAC3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(2-methylphenyl)piperazin-1-yl]prop-2-enamide
SMILESCCCCCCCCCCOc1c(OC)cc(C=CC(=O)NN2CCN(c3ccccc3C)CC2)cc1OC
InChIInChI=1S/C32H47N3O4/c1-5-6-7-8-9-10-11-14-23-39-32-29(37-3)24-27(25-30(32)38-4)17-18-31(36)33-35-21-19-34(20-22-35)28-16-13-12-15-26(28)2/h12-13,15-18,24-25H,5-11,14,19-23H2,1-4H3,(H,33,36)
InChIKeyPVMBJMVMEWAVIY-UHFFFAOYSA-N
MW537.75 g/mol
LogP6.40
Rot. Bonds16

About 3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(2-methylphenyl)piperazin-1-yl]prop-2-enamide

3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(2-methylphenyl)piperazin-1-yl]prop-2-enamide (PubChem CID 70291471) has the molecular formula C32H47N3O4 and a molecular weight of 537.75 g/mol. Its IUPAC name is 3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(2-methylphenyl)piperazin-1-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(2-methylphenyl)piperazin-1-yl]prop-2-enamide
PubChem CID70291471
Molecular FormulaC32H47N3O4
Molecular Weight537.75 g/mol
Exact Mass537.36
IUPAC Name3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(2-methylphenyl)piperazin-1-yl]prop-2-enamide
SMILESCCCCCCCCCCOc1c(OC)cc(C=CC(=O)NN2CCN(c3ccccc3C)CC2)cc1OC
InChIInChI=1S/C32H47N3O4/c1-5-6-7-8-9-10-11-14-23-39-32-29(37-3)24-27(25-30(32)38-4)17-18-31(36)33-35-21-19-34(20-22-35)28-16-13-12-15-26(28)2/h12-13,15-18,24-25H,5-11,14,19-23H2,1-4H3,(H,33,36)
InChIKeyPVMBJMVMEWAVIY-UHFFFAOYSA-N
XLogP6.40
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.75
LogP ≤ 56.40
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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Related Compounds

(E)-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(4-dodecoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 70291817
3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(3,5-dimethylphenyl)piperazin-1-yl]prop-2-enamide
CID 70292742
3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-[4-(3,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide
CID 70291607
3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 85358629
(E)-3-[3,5-dimethoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide
CID 70292736
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9205539
(E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 46534246
(4-butoxy-3-methoxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 112766369
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
N-decyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75211078
(E)-N-butan-2-yl-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19172071
[2,6-dimethoxy-4-[3-oxo-3-(piperidin-1-ylamino)prop-1-enyl]phenyl] acetate
CID 154049010

Frequently Asked Questions

What is the IUPAC name of 3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(2-methylphenyl)piperazin-1-yl]prop-2-enamide?
The IUPAC name of 3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(2-methylphenyl)piperazin-1-yl]prop-2-enamide (CID 70291471) is 3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(2-methylphenyl)piperazin-1-yl]prop-2-enamide.
What is the SMILES notation for 3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(2-methylphenyl)piperazin-1-yl]prop-2-enamide?
The canonical SMILES for 3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(2-methylphenyl)piperazin-1-yl]prop-2-enamide is CCCCCCCCCCOc1c(OC)cc(C=CC(=O)NN2CCN(c3ccccc3C)CC2)cc1OC.
What is the InChIKey of 3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(2-methylphenyl)piperazin-1-yl]prop-2-enamide?
The InChIKey is PVMBJMVMEWAVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O4/c1-5-6-7-8-9-10-11-14-23-39-32-29(37-3)24-27(25-30(32)38-4)17-18-31(36)33-35-21-19-34(20-22-35)28-16-13-12-15-26(28)2/h12-13,15-18,24-25H,5-11,14,19-23H2,1-4H3,(H,33,36).
What are the key properties of 3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(2-methylphenyl)piperazin-1-yl]prop-2-enamide?
3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(2-methylphenyl)piperazin-1-yl]prop-2-enamide has a molecular weight of 537.75 g/mol, XLogP of 6.40, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(2-methylphenyl)piperazin-1-yl]prop-2-enamide is sourced from PubChem (CID 70291471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).