2-chloro-4-[[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methyl]phenol

C27H32ClN3O — CID 44522122

IUPAC2-chloro-4-[[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methyl]phenol
SMILESCN(Cc1ccncc1)C(Cc1ccccc1)C1CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIInChI=1S/C27H32ClN3O/c1-30(19-22-9-13-29-14-10-22)26(18-21-5-3-2-4-6-21)24-11-15-31(16-12-24)20-23-7-8-27(32)25(28)17-23/h2-10,13-14,17,24,26,32H,11-12,15-16,18-20H2,1H3
InChIKeyZNRYLXQDUNYDAC-UHFFFAOYSA-N
MW450.03 g/mol
LogP5.40
Rot. Bonds8

About 2-chloro-4-[[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methyl]phenol

2-chloro-4-[[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methyl]phenol (PubChem CID 44522122) has the molecular formula C27H32ClN3O and a molecular weight of 450.03 g/mol. Its IUPAC name is 2-chloro-4-[[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methyl]phenol
PubChem CID44522122
Molecular FormulaC27H32ClN3O
Molecular Weight450.03 g/mol
Exact Mass449.22
IUPAC Name2-chloro-4-[[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methyl]phenol
SMILESCN(Cc1ccncc1)C(Cc1ccccc1)C1CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIInChI=1S/C27H32ClN3O/c1-30(19-22-9-13-29-14-10-22)26(18-21-5-3-2-4-6-21)24-11-15-31(16-12-24)20-23-7-8-27(32)25(28)17-23/h2-10,13-14,17,24,26,32H,11-12,15-16,18-20H2,1H3
InChIKeyZNRYLXQDUNYDAC-UHFFFAOYSA-N
XLogP5.40
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.03
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-[[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methyl]phenol with MolForge

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Related Compounds

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CID 11269330
2,6-Dichloro-4-[4-(4-fluorophenyl)-3-pyridinyl]phenol
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4-[(E)-2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol chloride
CID 10832214
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CID 12404180
4-[(Z)-2-(3-chlorophenyl)-1-pyridin-2-ylprop-1-enyl]phenol
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methyl]phenol?
The IUPAC name of 2-chloro-4-[[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methyl]phenol (CID 44522122) is 2-chloro-4-[[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 2-chloro-4-[[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methyl]phenol?
The canonical SMILES for 2-chloro-4-[[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methyl]phenol is CN(Cc1ccncc1)C(Cc1ccccc1)C1CCN(Cc2ccc(O)c(Cl)c2)CC1.
What is the InChIKey of 2-chloro-4-[[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methyl]phenol?
The InChIKey is ZNRYLXQDUNYDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O/c1-30(19-22-9-13-29-14-10-22)26(18-21-5-3-2-4-6-21)24-11-15-31(16-12-24)20-23-7-8-27(32)25(28)17-23/h2-10,13-14,17,24,26,32H,11-12,15-16,18-20H2,1H3.
What are the key properties of 2-chloro-4-[[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methyl]phenol?
2-chloro-4-[[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methyl]phenol has a molecular weight of 450.03 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 44522122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).