N-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenyl]-1-methylpyrrolidine-3-carboxamide;formic acid

C23H28ClN3O4 — CID 172896355

IUPACN-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenyl]-1-methylpyrrolidine-3-carboxamide;formic acid
SMILESCc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1NC(=O)C1CCN(C)C1.O=CO
InChIInChI=1S/C22H26ClN3O2.CH2O2/c1-15-3-6-17(13-20(15)25-22(28)18-10-12-26(2)14-18)21(27)24-11-9-16-4-7-19(23)8-5-16;2-1-3/h3-8,13,18H,9-12,14H2,1-2H3,(H,24,27)(H,25,28);1H,(H,2,3)
InChIKeyKCOHCHXNWAPISM-UHFFFAOYSA-N
MW445.95 g/mol
LogP3.21
Rot. Bonds6

About N-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenyl]-1-methylpyrrolidine-3-carboxamide;formic acid

N-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenyl]-1-methylpyrrolidine-3-carboxamide;formic acid (PubChem CID 172896355) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is N-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenyl]-1-methylpyrrolidine-3-carboxamide;formic acid.

Molecular Properties

Compound NameN-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenyl]-1-methylpyrrolidine-3-carboxamide;formic acid
PubChem CID172896355
Molecular FormulaC23H28ClN3O4
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC NameN-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenyl]-1-methylpyrrolidine-3-carboxamide;formic acid
SMILESCc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1NC(=O)C1CCN(C)C1.O=CO
InChIInChI=1S/C22H26ClN3O2.CH2O2/c1-15-3-6-17(13-20(15)25-22(28)18-10-12-26(2)14-18)21(27)24-11-9-16-4-7-19(23)8-5-16;2-1-3/h3-8,13,18H,9-12,14H2,1-2H3,(H,24,27)(H,25,28);1H,(H,2,3)
InChIKeyKCOHCHXNWAPISM-UHFFFAOYSA-N
XLogP3.21
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
CID 110853463
N-[5-[3-(1H-benzimidazol-2-yl)propylcarbamoyl]-2-methylphenyl]-1-methylpyrrolidine-3-carboxamide
CID 172671198
N-[5-(1H-indol-6-ylmethylcarbamoyl)-2-methylphenyl]-1-methylpiperidine-3-carboxamide
CID 172665416
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]benzamide;formic acid
CID 172896691
N-[2-(4-chlorophenyl)ethyl]-1-(3,4-dimethylbenzoyl)piperidine-4-carboxamide
CID 113005012
4-N-(5-chloro-2-methylphenyl)-1-N-(2-phenylethyl)cyclohexane-1,4-dicarboxamide
CID 109148994
N-[2-(4-fluorophenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
CID 110852538
3-(cyclopropanecarbonylamino)-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 50982203
N-(5-chloro-2-methylphenyl)-2-(1-methylpiperidin-4-yl)acetamide
CID 95969556
formic acid;N-[5-(1H-imidazol-2-ylmethylcarbamoyl)-2-methylphenyl]-1-methyl-6-oxopiperidine-3-carboxamide
CID 172910663
1-N-[2-(4-chlorophenyl)ethyl]-3-N-(2-methylphenyl)benzene-1,3-dicarboxamide
CID 109055685
N-(3-chloro-4-methylphenyl)-1-methylpyrrolidine-3-carboxamide
CID 110859260

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenyl]-1-methylpyrrolidine-3-carboxamide;formic acid?
The IUPAC name of N-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenyl]-1-methylpyrrolidine-3-carboxamide;formic acid (CID 172896355) is N-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenyl]-1-methylpyrrolidine-3-carboxamide;formic acid.
What is the SMILES notation for N-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenyl]-1-methylpyrrolidine-3-carboxamide;formic acid?
The canonical SMILES for N-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenyl]-1-methylpyrrolidine-3-carboxamide;formic acid is Cc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1NC(=O)C1CCN(C)C1.O=CO.
What is the InChIKey of N-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenyl]-1-methylpyrrolidine-3-carboxamide;formic acid?
The InChIKey is KCOHCHXNWAPISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2.CH2O2/c1-15-3-6-17(13-20(15)25-22(28)18-10-12-26(2)14-18)21(27)24-11-9-16-4-7-19(23)8-5-16;2-1-3/h3-8,13,18H,9-12,14H2,1-2H3,(H,24,27)(H,25,28);1H,(H,2,3).
What are the key properties of N-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenyl]-1-methylpyrrolidine-3-carboxamide;formic acid?
N-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenyl]-1-methylpyrrolidine-3-carboxamide;formic acid has a molecular weight of 445.95 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenyl]-1-methylpyrrolidine-3-carboxamide;formic acid is sourced from PubChem (CID 172896355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).