4-[C-(4-benzylpiperazin-1-yl)-N-phenylcarbonimidoyl]-N,N-diethylbenzamide

C29H34N4O — CID 10182673

IUPAC4-[C-(4-benzylpiperazin-1-yl)-N-phenylcarbonimidoyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C29H34N4O/c1-3-32(4-2)29(34)26-17-15-25(16-18-26)28(30-27-13-9-6-10-14-27)33-21-19-31(20-22-33)23-24-11-7-5-8-12-24/h5-18H,3-4,19-23H2,1-2H3/b30-28-
InChIKeySLVGJAXBPPQVGI-HYOGKJQXSA-N
MW454.62 g/mol
LogP5.06
Rot. Bonds7

About 4-[C-(4-benzylpiperazin-1-yl)-N-phenylcarbonimidoyl]-N,N-diethylbenzamide

4-[C-(4-benzylpiperazin-1-yl)-N-phenylcarbonimidoyl]-N,N-diethylbenzamide (PubChem CID 10182673) has the molecular formula C29H34N4O and a molecular weight of 454.62 g/mol. Its IUPAC name is 4-[C-(4-benzylpiperazin-1-yl)-N-phenylcarbonimidoyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[C-(4-benzylpiperazin-1-yl)-N-phenylcarbonimidoyl]-N,N-diethylbenzamide
PubChem CID10182673
Molecular FormulaC29H34N4O
Molecular Weight454.62 g/mol
Exact Mass454.27
IUPAC Name4-[C-(4-benzylpiperazin-1-yl)-N-phenylcarbonimidoyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C29H34N4O/c1-3-32(4-2)29(34)26-17-15-25(16-18-26)28(30-27-13-9-6-10-14-27)33-21-19-31(20-22-33)23-24-11-7-5-8-12-24/h5-18H,3-4,19-23H2,1-2H3/b30-28-
InChIKeySLVGJAXBPPQVGI-HYOGKJQXSA-N
XLogP5.06
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[C-(4-benzylpiperazin-1-yl)-N-phenylcarbonimidoyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[C-(4-benzylpiperazin-1-yl)-N-phenylcarbonimidoyl]-N,N-diethylbenzamide (CID 10182673) is 4-[C-(4-benzylpiperazin-1-yl)-N-phenylcarbonimidoyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[C-(4-benzylpiperazin-1-yl)-N-phenylcarbonimidoyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[C-(4-benzylpiperazin-1-yl)-N-phenylcarbonimidoyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[C-(4-benzylpiperazin-1-yl)-N-phenylcarbonimidoyl]-N,N-diethylbenzamide?
The InChIKey is SLVGJAXBPPQVGI-HYOGKJQXSA-N. The full InChI is InChI=1S/C29H34N4O/c1-3-32(4-2)29(34)26-17-15-25(16-18-26)28(30-27-13-9-6-10-14-27)33-21-19-31(20-22-33)23-24-11-7-5-8-12-24/h5-18H,3-4,19-23H2,1-2H3/b30-28-.
What are the key properties of 4-[C-(4-benzylpiperazin-1-yl)-N-phenylcarbonimidoyl]-N,N-diethylbenzamide?
4-[C-(4-benzylpiperazin-1-yl)-N-phenylcarbonimidoyl]-N,N-diethylbenzamide has a molecular weight of 454.62 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-(4-benzylpiperazin-1-yl)-N-phenylcarbonimidoyl]-N,N-diethylbenzamide is sourced from PubChem (CID 10182673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).