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

C29H33ClN4O — CID 10117194

IUPAC4-[C-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)carbonimidoyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(/C(=N/c2ccc(Cl)cc2)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C29H33ClN4O/c1-3-33(4-2)29(35)25-12-10-24(11-13-25)28(31-27-16-14-26(30)15-17-27)34-20-18-32(19-21-34)22-23-8-6-5-7-9-23/h5-17H,3-4,18-22H2,1-2H3/b31-28-
InChIKeyLZMYCVJZKQEEQL-PNOGMODKSA-N
MW489.06 g/mol
LogP5.72
Rot. Bonds7

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

4-[C-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)carbonimidoyl]-N,N-diethylbenzamide (PubChem CID 10117194) has the molecular formula C29H33ClN4O and a molecular weight of 489.06 g/mol. Its IUPAC name is 4-[C-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)carbonimidoyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[C-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)carbonimidoyl]-N,N-diethylbenzamide
PubChem CID10117194
Molecular FormulaC29H33ClN4O
Molecular Weight489.06 g/mol
Exact Mass488.23
IUPAC Name4-[C-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)carbonimidoyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(/C(=N/c2ccc(Cl)cc2)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C29H33ClN4O/c1-3-33(4-2)29(35)25-12-10-24(11-13-25)28(31-27-16-14-26(30)15-17-27)34-20-18-32(19-21-34)22-23-8-6-5-7-9-23/h5-17H,3-4,18-22H2,1-2H3/b31-28-
InChIKeyLZMYCVJZKQEEQL-PNOGMODKSA-N
XLogP5.72
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.06
LogP ≤ 55.72
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-(4-chlorophenyl)carbonimidoyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[C-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)carbonimidoyl]-N,N-diethylbenzamide (CID 10117194) is 4-[C-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)carbonimidoyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[C-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)carbonimidoyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[C-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)carbonimidoyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(/C(=N/c2ccc(Cl)cc2)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[C-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)carbonimidoyl]-N,N-diethylbenzamide?
The InChIKey is LZMYCVJZKQEEQL-PNOGMODKSA-N. The full InChI is InChI=1S/C29H33ClN4O/c1-3-33(4-2)29(35)25-12-10-24(11-13-25)28(31-27-16-14-26(30)15-17-27)34-20-18-32(19-21-34)22-23-8-6-5-7-9-23/h5-17H,3-4,18-22H2,1-2H3/b31-28-.
What are the key properties of 4-[C-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)carbonimidoyl]-N,N-diethylbenzamide?
4-[C-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)carbonimidoyl]-N,N-diethylbenzamide has a molecular weight of 489.06 g/mol, XLogP of 5.72, 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-(4-chlorophenyl)carbonimidoyl]-N,N-diethylbenzamide is sourced from PubChem (CID 10117194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).