(4-chloro-2-methylphenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone

C19H27ClN2O2 — CID 91790736

IUPAC(4-chloro-2-methylphenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
SMILESCc1cc(Cl)ccc1C(=O)N1CCC(CO)(CN2CCCC2)CC1
InChIInChI=1S/C19H27ClN2O2/c1-15-12-16(20)4-5-17(15)18(24)22-10-6-19(14-23,7-11-22)13-21-8-2-3-9-21/h4-5,12,23H,2-3,6-11,13-14H2,1H3
InChIKeyYPDBWXUPHYROAZ-UHFFFAOYSA-N
MW350.89 g/mol
LogP2.96
Rot. Bonds4

About (4-chloro-2-methylphenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone

(4-chloro-2-methylphenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 91790736) has the molecular formula C19H27ClN2O2 and a molecular weight of 350.89 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID91790736
Molecular FormulaC19H27ClN2O2
Molecular Weight350.89 g/mol
Exact Mass350.18
IUPAC Name(4-chloro-2-methylphenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
SMILESCc1cc(Cl)ccc1C(=O)N1CCC(CO)(CN2CCCC2)CC1
InChIInChI=1S/C19H27ClN2O2/c1-15-12-16(20)4-5-17(15)18(24)22-10-6-19(14-23,7-11-22)13-21-8-2-3-9-21/h4-5,12,23H,2-3,6-11,13-14H2,1H3
InChIKeyYPDBWXUPHYROAZ-UHFFFAOYSA-N
XLogP2.96
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of (4-chloro-2-methylphenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone (CID 91790736) is (4-chloro-2-methylphenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-2-methylphenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4-chloro-2-methylphenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone is Cc1cc(Cl)ccc1C(=O)N1CCC(CO)(CN2CCCC2)CC1.
What is the InChIKey of (4-chloro-2-methylphenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is YPDBWXUPHYROAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O2/c1-15-12-16(20)4-5-17(15)18(24)22-10-6-19(14-23,7-11-22)13-21-8-2-3-9-21/h4-5,12,23H,2-3,6-11,13-14H2,1H3.
What are the key properties of (4-chloro-2-methylphenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
(4-chloro-2-methylphenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 350.89 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 91790736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).