4-[N-(3-bromophenyl)-C-(4-ethylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide

C24H31BrN4O — CID 10116167

IUPAC4-[N-(3-bromophenyl)-C-(4-ethylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide
SMILESCCN1CCN(/C(=N\c2cccc(Br)c2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIInChI=1S/C24H31BrN4O/c1-4-27-14-16-29(17-15-27)23(26-22-9-7-8-21(25)18-22)19-10-12-20(13-11-19)24(30)28(5-2)6-3/h7-13,18H,4-6,14-17H2,1-3H3/b26-23-
InChIKeyRPGCUZZLYYRDRU-RWEWTDSWSA-N
MW471.44 g/mol
LogP4.65
Rot. Bonds6

About 4-[N-(3-bromophenyl)-C-(4-ethylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide

4-[N-(3-bromophenyl)-C-(4-ethylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide (PubChem CID 10116167) has the molecular formula C24H31BrN4O and a molecular weight of 471.44 g/mol. Its IUPAC name is 4-[N-(3-bromophenyl)-C-(4-ethylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[N-(3-bromophenyl)-C-(4-ethylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide
PubChem CID10116167
Molecular FormulaC24H31BrN4O
Molecular Weight471.44 g/mol
Exact Mass470.17
IUPAC Name4-[N-(3-bromophenyl)-C-(4-ethylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide
SMILESCCN1CCN(/C(=N\c2cccc(Br)c2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIInChI=1S/C24H31BrN4O/c1-4-27-14-16-29(17-15-27)23(26-22-9-7-8-21(25)18-22)19-10-12-20(13-11-19)24(30)28(5-2)6-3/h7-13,18H,4-6,14-17H2,1-3H3/b26-23-
InChIKeyRPGCUZZLYYRDRU-RWEWTDSWSA-N
XLogP4.65
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 54.65
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-bromophenyl)-C-(4-ethylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[N-(3-bromophenyl)-C-(4-ethylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide (CID 10116167) is 4-[N-(3-bromophenyl)-C-(4-ethylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[N-(3-bromophenyl)-C-(4-ethylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[N-(3-bromophenyl)-C-(4-ethylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide is CCN1CCN(/C(=N\c2cccc(Br)c2)c2ccc(C(=O)N(CC)CC)cc2)CC1.
What is the InChIKey of 4-[N-(3-bromophenyl)-C-(4-ethylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide?
The InChIKey is RPGCUZZLYYRDRU-RWEWTDSWSA-N. The full InChI is InChI=1S/C24H31BrN4O/c1-4-27-14-16-29(17-15-27)23(26-22-9-7-8-21(25)18-22)19-10-12-20(13-11-19)24(30)28(5-2)6-3/h7-13,18H,4-6,14-17H2,1-3H3/b26-23-.
What are the key properties of 4-[N-(3-bromophenyl)-C-(4-ethylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide?
4-[N-(3-bromophenyl)-C-(4-ethylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide has a molecular weight of 471.44 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(3-bromophenyl)-C-(4-ethylpiperazin-1-yl)carbonimidoyl]-N,N-diethylbenzamide is sourced from PubChem (CID 10116167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).