3-(4-benzylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide

C24H32N4O4 — CID 5435010

IUPAC3-(4-benzylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N/NC(=O)CCN2CCN(Cc3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C24H32N4O4/c1-30-21-15-20(16-22(31-2)24(21)32-3)17-25-26-23(29)9-10-27-11-13-28(14-12-27)18-19-7-5-4-6-8-19/h4-8,15-17H,9-14,18H2,1-3H3,(H,26,29)/b25-17+
InChIKeyISMVWHMLQIEOBE-KOEQRZSOSA-N
MW440.54 g/mol
LogP2.37
Rot. Bonds10

About 3-(4-benzylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide

3-(4-benzylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide (PubChem CID 5435010) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
PubChem CID5435010
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Name3-(4-benzylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N/NC(=O)CCN2CCN(Cc3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C24H32N4O4/c1-30-21-15-20(16-22(31-2)24(21)32-3)17-25-26-23(29)9-10-27-11-13-28(14-12-27)18-19-7-5-4-6-8-19/h4-8,15-17H,9-14,18H2,1-3H3,(H,26,29)/b25-17+
InChIKeyISMVWHMLQIEOBE-KOEQRZSOSA-N
XLogP2.37
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide (CID 5435010) is 3-(4-benzylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide is COc1cc(/C=N/NC(=O)CCN2CCN(Cc3ccccc3)CC2)cc(OC)c1OC.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide?
The InChIKey is ISMVWHMLQIEOBE-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-30-21-15-20(16-22(31-2)24(21)32-3)17-25-26-23(29)9-10-27-11-13-28(14-12-27)18-19-7-5-4-6-8-19/h4-8,15-17H,9-14,18H2,1-3H3,(H,26,29)/b25-17+.
What are the key properties of 3-(4-benzylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide?
3-(4-benzylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide has a molecular weight of 440.54 g/mol, XLogP of 2.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 5435010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).