1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one

C21H31ClN2O2 — CID 119780448

IUPAC1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one
SMILESCC(CC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1)C1CCCNC1
InChIInChI=1S/C21H31ClN2O2/c1-15(18-3-2-10-23-14-18)13-20(25)24-11-8-17(9-12-24)21(26)16-4-6-19(22)7-5-16/h4-7,15,17-18,21,23,26H,2-3,8-14H2,1H3
InChIKeyGIMPQJASJQSCKY-UHFFFAOYSA-N
MW378.94 g/mol
LogP3.64
Rot. Bonds5

About 1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one

1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one (PubChem CID 119780448) has the molecular formula C21H31ClN2O2 and a molecular weight of 378.94 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one
PubChem CID119780448
Molecular FormulaC21H31ClN2O2
Molecular Weight378.94 g/mol
Exact Mass378.21
IUPAC Name1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one
SMILESCC(CC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1)C1CCCNC1
InChIInChI=1S/C21H31ClN2O2/c1-15(18-3-2-10-23-14-18)13-20(25)24-11-8-17(9-12-24)21(26)16-4-6-19(22)7-5-16/h4-7,15,17-18,21,23,26H,2-3,8-14H2,1H3
InChIKeyGIMPQJASJQSCKY-UHFFFAOYSA-N
XLogP3.64
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.94
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119724457
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119831323
3-piperidin-3-yl-1-thiomorpholin-4-ylbutan-1-one
CID 81043728
1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119754539
3-piperidin-3-yl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride
CID 119705171
1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119671894
1-(4-ethoxypiperidin-1-yl)-3-piperidin-3-ylbutan-1-one
CID 81043935
1-(4-cyclopropylpiperazin-1-yl)-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119843625
1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119671893
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119843705
1-(4-cyclopentyloxypiperidin-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119765244
1-[4-(2,5-difluorophenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119887880

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one?
The IUPAC name of 1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one (CID 119780448) is 1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one?
The canonical SMILES for 1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one is CC(CC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1)C1CCCNC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one?
The InChIKey is GIMPQJASJQSCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O2/c1-15(18-3-2-10-23-14-18)13-20(25)24-11-8-17(9-12-24)21(26)16-4-6-19(22)7-5-16/h4-7,15,17-18,21,23,26H,2-3,8-14H2,1H3.
What are the key properties of 1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one?
1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one has a molecular weight of 378.94 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one is sourced from PubChem (CID 119780448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).