N-(4-chloro-2-methylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide

C20H20ClN3O3 — CID 109053820

IUPACN-(4-chloro-2-methylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide
SMILESCc1cc(Cl)ccc1NC(=O)c1cccc(C(=O)N2CCN(C=O)CC2)c1
InChIInChI=1S/C20H20ClN3O3/c1-14-11-17(21)5-6-18(14)22-19(26)15-3-2-4-16(12-15)20(27)24-9-7-23(13-25)8-10-24/h2-6,11-13H,7-10H2,1H3,(H,22,26)
InChIKeyXYOGCIOBJGBWRY-UHFFFAOYSA-N
MW385.85 g/mol
LogP2.81
Rot. Bonds4

About N-(4-chloro-2-methylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide

N-(4-chloro-2-methylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide (PubChem CID 109053820) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide
PubChem CID109053820
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC NameN-(4-chloro-2-methylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide
SMILESCc1cc(Cl)ccc1NC(=O)c1cccc(C(=O)N2CCN(C=O)CC2)c1
InChIInChI=1S/C20H20ClN3O3/c1-14-11-17(21)5-6-18(14)22-19(26)15-3-2-4-16(12-15)20(27)24-9-7-23(13-25)8-10-24/h2-6,11-13H,7-10H2,1H3,(H,22,26)
InChIKeyXYOGCIOBJGBWRY-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-(4-chloro-2-methylphenyl)-2-(4-formylpiperazine-1-carbonyl)pyridine-4-carboxamide
CID 109084815
N-(3-chloro-2-methylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide
CID 109053818
3-(4-formylpiperazine-1-carbonyl)-N-(2,3,4-trifluorophenyl)benzamide
CID 109053853
N-(2-ethylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide
CID 109053802
3-(4-formylpiperazine-1-carbonyl)-N-(2-propan-2-yloxyphenyl)benzamide
CID 109053830
N-(4-acetylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide
CID 109053836
N-(2,4-dimethylphenyl)-3-(piperidine-1-carbonyl)benzamide
CID 109052045
N-(4-fluorophenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide
CID 109053814
3-chloro-N-[4-(1,4-diazepane-1-carbonyl)-2-methylphenyl]benzamide
CID 23885173
3-(4-formylpiperazine-1-carbonyl)-N-quinolin-8-ylbenzamide
CID 109053846
4-[3-(4-methylpiperazine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109053495
N-(3-chloro-4-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide
CID 109046404

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide (CID 109053820) is N-(4-chloro-2-methylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide is Cc1cc(Cl)ccc1NC(=O)c1cccc(C(=O)N2CCN(C=O)CC2)c1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide?
The InChIKey is XYOGCIOBJGBWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-14-11-17(21)5-6-18(14)22-19(26)15-3-2-4-16(12-15)20(27)24-9-7-23(13-25)8-10-24/h2-6,11-13H,7-10H2,1H3,(H,22,26).
What are the key properties of N-(4-chloro-2-methylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide?
N-(4-chloro-2-methylphenyl)-3-(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-(4-chloro-2-methylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide is sourced from PubChem (CID 109053820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).