N-benzyl-4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]pyridine-2-carboxamide

C23H24ClN5O — CID 166208623

IUPACN-benzyl-4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESO=C(NCc1ccccc1)c1cc(N2CCN(Cc3ccc(Cl)nc3)CC2)ccn1
InChIInChI=1S/C23H24ClN5O/c24-22-7-6-19(16-26-22)17-28-10-12-29(13-11-28)20-8-9-25-21(14-20)23(30)27-15-18-4-2-1-3-5-18/h1-9,14,16H,10-13,15,17H2,(H,27,30)
InChIKeyQDAJITAYOKZTBR-UHFFFAOYSA-N
MW421.93 g/mol
LogP3.38
Rot. Bonds6

About N-benzyl-4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]pyridine-2-carboxamide

N-benzyl-4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 166208623) has the molecular formula C23H24ClN5O and a molecular weight of 421.93 g/mol. Its IUPAC name is N-benzyl-4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]pyridine-2-carboxamide
PubChem CID166208623
Molecular FormulaC23H24ClN5O
Molecular Weight421.93 g/mol
Exact Mass421.17
IUPAC NameN-benzyl-4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESO=C(NCc1ccccc1)c1cc(N2CCN(Cc3ccc(Cl)nc3)CC2)ccn1
InChIInChI=1S/C23H24ClN5O/c24-22-7-6-19(16-26-22)17-28-10-12-29(13-11-28)20-8-9-25-21(14-20)23(30)27-15-18-4-2-1-3-5-18/h1-9,14,16H,10-13,15,17H2,(H,27,30)
InChIKeyQDAJITAYOKZTBR-UHFFFAOYSA-N
XLogP3.38
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-(4-benzylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
CID 109212679
N-benzyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-2-carboxamide
CID 109209654
N-[(4-fluorophenyl)methyl]-4-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide
CID 109211394
N-benzyl-4-(4-propyl-1,4-diazepan-1-yl)pyridine-2-carboxamide
CID 133342674
N-benzyl-4-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxamide
CID 133417321
1-benzyl-N-[(6-chloro-3-pyridinyl)methyl]piperidine-4-carboxamide
CID 136579030
N-[(4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 109208236
[4-(4-benzylpiperazin-1-yl)-2-pyridinyl]carbamic acid
CID 21274449
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyridine-2-carboxamide
CID 18119444
N-[(3-chlorophenyl)methyl]-4-morpholin-4-ylpyridine-2-carboxamide
CID 9401810
4-[4-(2-fluorophenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
CID 109213263
N-benzyl-2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 46162321

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-benzyl-4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]pyridine-2-carboxamide (CID 166208623) is N-benzyl-4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-benzyl-4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-benzyl-4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]pyridine-2-carboxamide is O=C(NCc1ccccc1)c1cc(N2CCN(Cc3ccc(Cl)nc3)CC2)ccn1.
What is the InChIKey of N-benzyl-4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is QDAJITAYOKZTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O/c24-22-7-6-19(16-26-22)17-28-10-12-29(13-11-28)20-8-9-25-21(14-20)23(30)27-15-18-4-2-1-3-5-18/h1-9,14,16H,10-13,15,17H2,(H,27,30).
What are the key properties of N-benzyl-4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]pyridine-2-carboxamide?
N-benzyl-4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 421.93 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 166208623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).