4-[N-(3-chlorophenyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide

C25H33ClN4O — CID 10138172

IUPAC4-[N-(3-chlorophenyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide
SMILESCCCN1CCN(/C(=N\c2cccc(Cl)c2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIInChI=1S/C25H33ClN4O/c1-4-14-28-15-17-30(18-16-28)24(27-23-9-7-8-22(26)19-23)20-10-12-21(13-11-20)25(31)29(5-2)6-3/h7-13,19H,4-6,14-18H2,1-3H3/b27-24-
InChIKeyXBHQEKCYPMBRCT-PNHLSOANSA-N
MW441.02 g/mol
LogP4.93
Rot. Bonds7

About 4-[N-(3-chlorophenyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide

4-[N-(3-chlorophenyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide (PubChem CID 10138172) has the molecular formula C25H33ClN4O and a molecular weight of 441.02 g/mol. Its IUPAC name is 4-[N-(3-chlorophenyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[N-(3-chlorophenyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide
PubChem CID10138172
Molecular FormulaC25H33ClN4O
Molecular Weight441.02 g/mol
Exact Mass440.23
IUPAC Name4-[N-(3-chlorophenyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide
SMILESCCCN1CCN(/C(=N\c2cccc(Cl)c2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIInChI=1S/C25H33ClN4O/c1-4-14-28-15-17-30(18-16-28)24(27-23-9-7-8-22(26)19-23)20-10-12-21(13-11-20)25(31)29(5-2)6-3/h7-13,19H,4-6,14-18H2,1-3H3/b27-24-
InChIKeyXBHQEKCYPMBRCT-PNHLSOANSA-N
XLogP4.93
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.02
LogP ≤ 54.93
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-[N-(3-chlorophenyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[N-(3-chlorophenyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide (CID 10138172) is 4-[N-(3-chlorophenyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[N-(3-chlorophenyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[N-(3-chlorophenyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide is CCCN1CCN(/C(=N\c2cccc(Cl)c2)c2ccc(C(=O)N(CC)CC)cc2)CC1.
What is the InChIKey of 4-[N-(3-chlorophenyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide?
The InChIKey is XBHQEKCYPMBRCT-PNHLSOANSA-N. The full InChI is InChI=1S/C25H33ClN4O/c1-4-14-28-15-17-30(18-16-28)24(27-23-9-7-8-22(26)19-23)20-10-12-21(13-11-20)25(31)29(5-2)6-3/h7-13,19H,4-6,14-18H2,1-3H3/b27-24-.
What are the key properties of 4-[N-(3-chlorophenyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide?
4-[N-(3-chlorophenyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide has a molecular weight of 441.02 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(3-chlorophenyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide is sourced from PubChem (CID 10138172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).