2-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide

C29H34ClN5O — CID 118154876

IUPAC2-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide
SMILESCc1ccc(-c2cccc(C(=O)NC3CCN(Cc4ccc(N5CCNCC5)nc4)CC3)c2Cl)cc1
InChIInChI=1S/C29H34ClN5O/c1-21-5-8-23(9-6-21)25-3-2-4-26(28(25)30)29(36)33-24-11-15-34(16-12-24)20-22-7-10-27(32-19-22)35-17-13-31-14-18-35/h2-10,19,24,31H,11-18,20H2,1H3,(H,33,36)
InChIKeyXVDFRRNWKGNQOV-UHFFFAOYSA-N
MW504.08 g/mol
LogP4.51
Rot. Bonds6

About 2-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide

2-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide (PubChem CID 118154876) has the molecular formula C29H34ClN5O and a molecular weight of 504.08 g/mol. Its IUPAC name is 2-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide
PubChem CID118154876
Molecular FormulaC29H34ClN5O
Molecular Weight504.08 g/mol
Exact Mass503.25
IUPAC Name2-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide
SMILESCc1ccc(-c2cccc(C(=O)NC3CCN(Cc4ccc(N5CCNCC5)nc4)CC3)c2Cl)cc1
InChIInChI=1S/C29H34ClN5O/c1-21-5-8-23(9-6-21)25-3-2-4-26(28(25)30)29(36)33-24-11-15-34(16-12-24)20-22-7-10-27(32-19-22)35-17-13-31-14-18-35/h2-10,19,24,31H,11-18,20H2,1H3,(H,33,36)
InChIKeyXVDFRRNWKGNQOV-UHFFFAOYSA-N
XLogP4.51
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.08
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide with MolForge

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Related Compounds

2-fluoro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide
CID 118154878
2-chloro-N-[1-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-(4-methylphenyl)benzamide
CID 118154886
2-chloro-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide
CID 118154832
2-chloro-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)benzamide
CID 118154773
4-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide
CID 118154872
2-methyl-3-(4-methylphenyl)-N-[1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]benzamide
CID 118154870
2-fluoro-3-(4-methylphenyl)-N-[1-[(6-piperidin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide
CID 118154871
2-chloro-N-[1-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide
CID 118154835
N-[1-[5-[[4-[(2-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-2-fluoro-3-pyridin-3-ylbenzamide
CID 118154803
2-chloro-N-[1-[5-(morpholin-4-ylmethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide
CID 118154847
2-methyl-3-pyridin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide
CID 73438509
2-chloro-N-[1-[5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide;2-chloro-N-[1-[5-[(3,5-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide;N-[1-[5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-pyridinyl]piperidin-4-yl]-2-fluoro-3-pyridin-3-ylbenzamide;N-[1-[5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-pyridinyl]piperidin-4-yl]-2-methyl-3-pyridin-3-ylbenzamide;N-[1-[5-[(3,5-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]piperidin-4-yl]-2-fluoro-3-pyridin-3-ylbenzamide;N-[1-[5-[(3,5-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]piperidin-4-yl]-2-methyl-3-pyridin-3-ylbenzamide
CID 158414593

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide?
The IUPAC name of 2-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide (CID 118154876) is 2-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 2-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide?
The canonical SMILES for 2-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide is Cc1ccc(-c2cccc(C(=O)NC3CCN(Cc4ccc(N5CCNCC5)nc4)CC3)c2Cl)cc1.
What is the InChIKey of 2-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide?
The InChIKey is XVDFRRNWKGNQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O/c1-21-5-8-23(9-6-21)25-3-2-4-26(28(25)30)29(36)33-24-11-15-34(16-12-24)20-22-7-10-27(32-19-22)35-17-13-31-14-18-35/h2-10,19,24,31H,11-18,20H2,1H3,(H,33,36).
What are the key properties of 2-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide?
2-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide has a molecular weight of 504.08 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 118154876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).