3,4-dichloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzamide

C18H17Cl2N3O2 — CID 112981690

IUPAC3,4-dichloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzamide
SMILESO=CN1CCN(c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)CC1
InChIInChI=1S/C18H17Cl2N3O2/c19-16-6-1-13(11-17(16)20)18(25)21-14-2-4-15(5-3-14)23-9-7-22(12-24)8-10-23/h1-6,11-12H,7-10H2,(H,21,25)
InChIKeyMZSZHRBQGBVOFT-UHFFFAOYSA-N
MW378.26 g/mol
LogP3.52
Rot. Bonds4

About 3,4-dichloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzamide

3,4-dichloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzamide (PubChem CID 112981690) has the molecular formula C18H17Cl2N3O2 and a molecular weight of 378.26 g/mol. Its IUPAC name is 3,4-dichloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzamide
PubChem CID112981690
Molecular FormulaC18H17Cl2N3O2
Molecular Weight378.26 g/mol
Exact Mass377.07
IUPAC Name3,4-dichloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzamide
SMILESO=CN1CCN(c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)CC1
InChIInChI=1S/C18H17Cl2N3O2/c19-16-6-1-13(11-17(16)20)18(25)21-14-2-4-15(5-3-14)23-9-7-22(12-24)8-10-23/h1-6,11-12H,7-10H2,(H,21,25)
InChIKeyMZSZHRBQGBVOFT-UHFFFAOYSA-N
XLogP3.52
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-(4-piperidin-1-ylphenyl)benzamide
CID 807268
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3,4-dichlorobenzamide
CID 1337040
3,4-dichloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17127951
N-(4-fluorophenyl)-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230952
methyl 4-[[5-(4-formylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate
CID 109230985
N-(4-ethylphenyl)-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230941
3-chloro-4-methyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 4312093
3-chloro-N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 4238469
N-(3-chloro-4-methylphenyl)-6-(4-formylpiperazin-1-yl)pyridine-3-carboxamide
CID 109154932
N-(4-tert-butylphenyl)-2-(4-formylpiperazin-1-yl)pyridine-4-carboxamide
CID 109168959
3-chloro-4-methoxy-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 6964895
N-(2-chlorophenyl)-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230953

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzamide (CID 112981690) is 3,4-dichloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzamide is O=CN1CCN(c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)CC1.
What is the InChIKey of 3,4-dichloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is MZSZHRBQGBVOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O2/c19-16-6-1-13(11-17(16)20)18(25)21-14-2-4-15(5-3-14)23-9-7-22(12-24)8-10-23/h1-6,11-12H,7-10H2,(H,21,25).
What are the key properties of 3,4-dichloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzamide?
3,4-dichloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 378.26 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 112981690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).