N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-chloropyridine-3-carboxamide

C20H22Cl2N4O2 — CID 5185889

IUPACN-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-chloropyridine-3-carboxamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)c3cccnc3Cl)cc2Cl)CC1
InChIInChI=1S/C20H22Cl2N4O2/c1-2-4-18(27)26-11-9-25(10-12-26)17-7-6-14(13-16(17)21)24-20(28)15-5-3-8-23-19(15)22/h3,5-8,13H,2,4,9-12H2,1H3,(H,24,28)
InChIKeyIQWCVYORLJUWCS-UHFFFAOYSA-N
MW421.33 g/mol
LogP4.09
Rot. Bonds5

About N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-chloropyridine-3-carboxamide

N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-chloropyridine-3-carboxamide (PubChem CID 5185889) has the molecular formula C20H22Cl2N4O2 and a molecular weight of 421.33 g/mol. Its IUPAC name is N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-chloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-chloropyridine-3-carboxamide
PubChem CID5185889
Molecular FormulaC20H22Cl2N4O2
Molecular Weight421.33 g/mol
Exact Mass420.11
IUPAC NameN-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-chloropyridine-3-carboxamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)c3cccnc3Cl)cc2Cl)CC1
InChIInChI=1S/C20H22Cl2N4O2/c1-2-4-18(27)26-11-9-25(10-12-26)17-7-6-14(13-16(17)21)24-20(28)15-5-3-8-23-19(15)22/h3,5-8,13H,2,4,9-12H2,1H3,(H,24,28)
InChIKeyIQWCVYORLJUWCS-UHFFFAOYSA-N
XLogP4.09
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-methoxybenzamide
CID 3161538
2-chloro-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]pyridine-3-carboxamide
CID 17354459
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]furan-2-carboxamide
CID 1092657
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-4-ethylbenzamide
CID 4569965
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]butanamide
CID 22775746
N-[2-(4-acetylpiperazin-1-yl)phenyl]-2-chloropyridine-3-carboxamide
CID 17102731
5-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide
CID 17358577
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 3909607
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 17116064
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4209353
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,2-diphenylacetamide
CID 17317624
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 2995453

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-chloropyridine-3-carboxamide?
The IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-chloropyridine-3-carboxamide (CID 5185889) is N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-chloropyridine-3-carboxamide.
What is the SMILES notation for N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-chloropyridine-3-carboxamide?
The canonical SMILES for N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-chloropyridine-3-carboxamide is CCCC(=O)N1CCN(c2ccc(NC(=O)c3cccnc3Cl)cc2Cl)CC1.
What is the InChIKey of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-chloropyridine-3-carboxamide?
The InChIKey is IQWCVYORLJUWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O2/c1-2-4-18(27)26-11-9-25(10-12-26)17-7-6-14(13-16(17)21)24-20(28)15-5-3-8-23-19(15)22/h3,5-8,13H,2,4,9-12H2,1H3,(H,24,28).
What are the key properties of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-chloropyridine-3-carboxamide?
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-chloropyridine-3-carboxamide has a molecular weight of 421.33 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-chloropyridine-3-carboxamide is sourced from PubChem (CID 5185889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).