1-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide

C20H27ClN4O3 — CID 56525653

IUPAC1-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
SMILESCOCCCNC(=O)C1CCN(CCC(=O)Nc2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C20H27ClN4O3/c1-28-12-2-8-23-20(27)15-5-9-25(10-6-15)11-7-19(26)24-17-4-3-16(14-22)18(21)13-17/h3-4,13,15H,2,5-12H2,1H3,(H,23,27)(H,24,26)
InChIKeyDUFWPJUHIDEEHG-UHFFFAOYSA-N
MW406.91 g/mol
LogP2.40
Rot. Bonds9

About 1-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide

1-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide (PubChem CID 56525653) has the molecular formula C20H27ClN4O3 and a molecular weight of 406.91 g/mol. Its IUPAC name is 1-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
PubChem CID56525653
Molecular FormulaC20H27ClN4O3
Molecular Weight406.91 g/mol
Exact Mass406.18
IUPAC Name1-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
SMILESCOCCCNC(=O)C1CCN(CCC(=O)Nc2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C20H27ClN4O3/c1-28-12-2-8-23-20(27)15-5-9-25(10-6-15)11-7-19(26)24-17-4-3-16(14-22)18(21)13-17/h3-4,13,15H,2,5-12H2,1H3,(H,23,27)(H,24,26)
InChIKeyDUFWPJUHIDEEHG-UHFFFAOYSA-N
XLogP2.40
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 16909918
1-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 56525660
1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 2514707
N-(3-methoxypropyl)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidine-4-carboxamide
CID 55988482
N-butyl-1-[3-(4-carbamoylanilino)-3-oxopropyl]piperidine-4-carboxamide
CID 37210805
1-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 55988353
1-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 55989659
N-(3-chloro-4-cyanophenyl)-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]propanamide
CID 55565192
N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)acetamide
CID 54924873
N-(3-chloro-4-cyanophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60966755
N-(3-chloro-4-cyanophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62372959
N-(3-chloro-4-cyanophenyl)-2-[3-(methylaminomethyl)pyrrolidin-1-yl]acetamide
CID 63264026

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide (CID 56525653) is 1-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide is COCCCNC(=O)C1CCN(CCC(=O)Nc2ccc(C#N)c(Cl)c2)CC1.
What is the InChIKey of 1-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The InChIKey is DUFWPJUHIDEEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O3/c1-28-12-2-8-23-20(27)15-5-9-25(10-6-15)11-7-19(26)24-17-4-3-16(14-22)18(21)13-17/h3-4,13,15H,2,5-12H2,1H3,(H,23,27)(H,24,26).
What are the key properties of 1-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
1-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide has a molecular weight of 406.91 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide is sourced from PubChem (CID 56525653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).