N-(3-chloro-4-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide

C20H20ClN3O3 — CID 109046404

IUPACN-(3-chloro-4-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(C(=O)N3CCN(C=O)CC3)cc2)cc1Cl
InChIInChI=1S/C20H20ClN3O3/c1-14-2-7-17(12-18(14)21)22-19(26)15-3-5-16(6-4-15)20(27)24-10-8-23(13-25)9-11-24/h2-7,12-13H,8-11H2,1H3,(H,22,26)
InChIKeyXOVIDAUMAIZENA-UHFFFAOYSA-N
MW385.85 g/mol
LogP2.81
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide

N-(3-chloro-4-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide (PubChem CID 109046404) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide
PubChem CID109046404
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC NameN-(3-chloro-4-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(C(=O)N3CCN(C=O)CC3)cc2)cc1Cl
InChIInChI=1S/C20H20ClN3O3/c1-14-2-7-17(12-18(14)21)22-19(26)15-3-5-16(6-4-15)20(27)24-10-8-23(13-25)9-11-24/h2-7,12-13H,8-11H2,1H3,(H,22,26)
InChIKeyXOVIDAUMAIZENA-UHFFFAOYSA-N
XLogP2.81
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide
CID 109046418
N-(3-chloro-4-methylphenyl)-6-(4-formylpiperazin-1-yl)pyridine-3-carboxamide
CID 109154932
N-(3-chloro-4-methylphenyl)-4-methylbenzamide
CID 710602
N-(3,4-dichlorophenyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044373
3-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)benzamide
CID 109056704
3-chloro-N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 4238469
N-(4-acetylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide
CID 109053836
N-(3-chloro-4-methylphenyl)pyridine-4-carboxamide;hydrochloride
CID 110756427
N-(3-chloro-4-methylphenyl)-6-(4-formylpiperazin-1-yl)pyridazine-3-carboxamide
CID 109116865
4-[4-(3-chloro-4-methylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109208797
N-(3-chloro-4-methylphenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109345645
N-(4-chloro-2-methylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide
CID 109053820

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide (CID 109046404) is N-(3-chloro-4-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide is Cc1ccc(NC(=O)c2ccc(C(=O)N3CCN(C=O)CC3)cc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide?
The InChIKey is XOVIDAUMAIZENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-14-2-7-17(12-18(14)21)22-19(26)15-3-5-16(6-4-15)20(27)24-10-8-23(13-25)9-11-24/h2-7,12-13H,8-11H2,1H3,(H,22,26).
What are the key properties of N-(3-chloro-4-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide?
N-(3-chloro-4-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide has a molecular weight of 385.85 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide is sourced from PubChem (CID 109046404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).