[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-(1H-pyrrol-2-yl)methanone

C18H21ClN2O2 — CID 56752488

IUPAC[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1CCC(CO)(Cc2ccccc2Cl)CC1
InChIInChI=1S/C18H21ClN2O2/c19-15-5-2-1-4-14(15)12-18(13-22)7-10-21(11-8-18)17(23)16-6-3-9-20-16/h1-6,9,20,22H,7-8,10-13H2
InChIKeyWALKKVODTKDFKX-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.13
Rot. Bonds4

About [4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-(1H-pyrrol-2-yl)methanone

[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 56752488) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is [4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID56752488
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1CCC(CO)(Cc2ccccc2Cl)CC1
InChIInChI=1S/C18H21ClN2O2/c19-15-5-2-1-4-14(15)12-18(13-22)7-10-21(11-8-18)17(23)16-6-3-9-20-16/h1-6,9,20,22H,7-8,10-13H2
InChIKeyWALKKVODTKDFKX-UHFFFAOYSA-N
XLogP3.13
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 42215969
1-[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 26399890
[1-[(2-chlorophenyl)methyl]cyclopropyl]methanol
CID 66024776
[1-benzylsulfonyl-4-[(2-chlorophenyl)methyl]piperidin-4-yl]methanol
CID 25369839
[4-[(2-chlorophenyl)methyl]-1-(1-methoxypropan-2-yl)piperidin-4-yl]methanol
CID 45173972
(2,3-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 86996550
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 51211814
[3-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 66059643
[4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropyl)piperidin-4-yl]methanol
CID 28766387
(4-phenylpiperazin-1-yl)-(1H-pyrrol-2-yl)methanone
CID 51210665
1-[4-[[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 25454897
[4-[(2-chlorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-4-yl]methanol
CID 56752619

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-(1H-pyrrol-2-yl)methanone (CID 56752488) is [4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-(1H-pyrrol-2-yl)methanone is O=C(c1ccc[nH]1)N1CCC(CO)(Cc2ccccc2Cl)CC1.
What is the InChIKey of [4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is WALKKVODTKDFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c19-15-5-2-1-4-14(15)12-18(13-22)7-10-21(11-8-18)17(23)16-6-3-9-20-16/h1-6,9,20,22H,7-8,10-13H2.
What are the key properties of [4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-(1H-pyrrol-2-yl)methanone?
[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 332.83 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 56752488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).