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

C23H30N4O4 — CID 5435005

IUPAC3-(4-phenylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N/NC(=O)CCN2CCN(c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H30N4O4/c1-29-20-15-18(16-21(30-2)23(20)31-3)17-24-25-22(28)9-10-26-11-13-27(14-12-26)19-7-5-4-6-8-19/h4-8,15-17H,9-14H2,1-3H3,(H,25,28)/b24-17+
InChIKeyMGDNUOJVDAESMD-JJIBRWJFSA-N
MW426.52 g/mol
LogP2.37
Rot. Bonds9

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

3-(4-phenylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide (PubChem CID 5435005) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-(4-phenylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-phenylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
PubChem CID5435005
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name3-(4-phenylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N/NC(=O)CCN2CCN(c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H30N4O4/c1-29-20-15-18(16-21(30-2)23(20)31-3)17-24-25-22(28)9-10-26-11-13-27(14-12-26)19-7-5-4-6-8-19/h4-8,15-17H,9-14H2,1-3H3,(H,25,28)/b24-17+
InChIKeyMGDNUOJVDAESMD-JJIBRWJFSA-N
XLogP2.37
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
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-phenylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(4-phenylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide (CID 5435005) is 3-(4-phenylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(4-phenylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(4-phenylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide is COc1cc(/C=N/NC(=O)CCN2CCN(c3ccccc3)CC2)cc(OC)c1OC.
What is the InChIKey of 3-(4-phenylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide?
The InChIKey is MGDNUOJVDAESMD-JJIBRWJFSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-29-20-15-18(16-21(30-2)23(20)31-3)17-24-25-22(28)9-10-26-11-13-27(14-12-26)19-7-5-4-6-8-19/h4-8,15-17H,9-14H2,1-3H3,(H,25,28)/b24-17+.
What are the key properties of 3-(4-phenylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide?
3-(4-phenylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide has a molecular weight of 426.52 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 5435005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).