(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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Related Compounds

(4-chloro-2-fluorophenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 91776249
(4-chloro-2-methylphenyl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 122145539
(4-chloro-2-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95707286
(3-fluoro-4-hydroxyphenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 91769031
(5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 82883631
[1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
CID 91767002
[4-(4-chloro-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 86814208
(4-aminopiperidin-1-yl)-(4-chloro-2-methylphenyl)methanone
CID 114028051
(4-chloro-2-methylphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 113351170
1-(4-chloro-2-methylbenzoyl)-3-hydroxypiperidine-3-carboxamide
CID 128964687
(5-chloro-2-methylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 115532894
1-(2,4-dichlorobenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251616

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).