2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-pyridinyl]-1-[4-(3-methylpiperazine-1-carbonyl)phenyl]guanidine

C29H34ClN7O2 — CID 144801721

IUPAC2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-pyridinyl]-1-[4-(3-methylpiperazine-1-carbonyl)phenyl]guanidine
SMILESCC1CN(C(=O)c2ccc(N/C(N)=N/c3ncccc3N3CCC(O)(c4ccc(Cl)cc4)CC3)cc2)CCN1
InChIInChI=1S/C29H34ClN7O2/c1-20-19-37(18-15-32-20)27(38)21-4-10-24(11-5-21)34-28(31)35-26-25(3-2-14-33-26)36-16-12-29(39,13-17-36)22-6-8-23(30)9-7-22/h2-11,14,20,32,39H,12-13,15-19H2,1H3,(H3,31,33,34,35)
InChIKeyXIWXWMCQLGFBQQ-UHFFFAOYSA-N
MW548.09 g/mol
LogP3.72
Rot. Bonds5

About 2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-pyridinyl]-1-[4-(3-methylpiperazine-1-carbonyl)phenyl]guanidine

2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-pyridinyl]-1-[4-(3-methylpiperazine-1-carbonyl)phenyl]guanidine (PubChem CID 144801721) has the molecular formula C29H34ClN7O2 and a molecular weight of 548.09 g/mol. Its IUPAC name is 2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-pyridinyl]-1-[4-(3-methylpiperazine-1-carbonyl)phenyl]guanidine.

Molecular Properties

Compound Name2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-pyridinyl]-1-[4-(3-methylpiperazine-1-carbonyl)phenyl]guanidine
PubChem CID144801721
Molecular FormulaC29H34ClN7O2
Molecular Weight548.09 g/mol
Exact Mass547.25
IUPAC Name2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-pyridinyl]-1-[4-(3-methylpiperazine-1-carbonyl)phenyl]guanidine
SMILESCC1CN(C(=O)c2ccc(N/C(N)=N/c3ncccc3N3CCC(O)(c4ccc(Cl)cc4)CC3)cc2)CCN1
InChIInChI=1S/C29H34ClN7O2/c1-20-19-37(18-15-32-20)27(38)21-4-10-24(11-5-21)34-28(31)35-26-25(3-2-14-33-26)36-16-12-29(39,13-17-36)22-6-8-23(30)9-7-22/h2-11,14,20,32,39H,12-13,15-19H2,1H3,(H3,31,33,34,35)
InChIKeyXIWXWMCQLGFBQQ-UHFFFAOYSA-N
XLogP3.72
TPSA119.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.09
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 119576157
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CID 123856178
2-methyl-N-[4-(3-methylpiperazine-1-carbonyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119579414
(2-chloro-3-pyridinyl)-(3-methylpiperazin-1-yl)methanone
CID 71639387
4-[[N'-[3-(4-cyanopiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 159629440
(3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 82875734
4-chloro-N-[2-(3-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 119576131
(3-methylpiperazin-1-yl)-(2-methyl-3-pyridinyl)methanone;dihydrochloride
CID 119578639
4-[[(E)-N'-[3-[4-(aminomethoxy)piperidin-1-yl]-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 138702280
4-(3-chloro-2-pyridinyl)-N-[4-(4-hydroxyoxan-4-yl)phenyl]piperazine-1-carboxamide
CID 142110737
(4-ethylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426419
1-[4-(3-methylpiperazine-1-carbonyl)phenyl]ethanone;hydrochloride
CID 119576231

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-pyridinyl]-1-[4-(3-methylpiperazine-1-carbonyl)phenyl]guanidine?
The IUPAC name of 2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-pyridinyl]-1-[4-(3-methylpiperazine-1-carbonyl)phenyl]guanidine (CID 144801721) is 2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-pyridinyl]-1-[4-(3-methylpiperazine-1-carbonyl)phenyl]guanidine.
What is the SMILES notation for 2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-pyridinyl]-1-[4-(3-methylpiperazine-1-carbonyl)phenyl]guanidine?
The canonical SMILES for 2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-pyridinyl]-1-[4-(3-methylpiperazine-1-carbonyl)phenyl]guanidine is CC1CN(C(=O)c2ccc(N/C(N)=N/c3ncccc3N3CCC(O)(c4ccc(Cl)cc4)CC3)cc2)CCN1.
What is the InChIKey of 2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-pyridinyl]-1-[4-(3-methylpiperazine-1-carbonyl)phenyl]guanidine?
The InChIKey is XIWXWMCQLGFBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN7O2/c1-20-19-37(18-15-32-20)27(38)21-4-10-24(11-5-21)34-28(31)35-26-25(3-2-14-33-26)36-16-12-29(39,13-17-36)22-6-8-23(30)9-7-22/h2-11,14,20,32,39H,12-13,15-19H2,1H3,(H3,31,33,34,35).
What are the key properties of 2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-pyridinyl]-1-[4-(3-methylpiperazine-1-carbonyl)phenyl]guanidine?
2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-pyridinyl]-1-[4-(3-methylpiperazine-1-carbonyl)phenyl]guanidine has a molecular weight of 548.09 g/mol, XLogP of 3.72, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-pyridinyl]-1-[4-(3-methylpiperazine-1-carbonyl)phenyl]guanidine is sourced from PubChem (CID 144801721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).