1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride

C21H30Cl2N2O2 — CID 119724457

IUPAC1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1)C1CCCNC1.Cl
InChIInChI=1S/C21H29ClN2O2.ClH/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;/h4-7,15,17-18,23H,2-3,8-14H2,1H3;1H
InChIKeyADUINXUKGZEMJS-UHFFFAOYSA-N
MW413.39 g/mol
LogP4.21
Rot. Bonds5

About 1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride

1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride (PubChem CID 119724457) has the molecular formula C21H30Cl2N2O2 and a molecular weight of 413.39 g/mol. Its IUPAC name is 1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
PubChem CID119724457
Molecular FormulaC21H30Cl2N2O2
Molecular Weight413.39 g/mol
Exact Mass412.17
IUPAC Name1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1)C1CCCNC1.Cl
InChIInChI=1S/C21H29ClN2O2.ClH/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;/h4-7,15,17-18,23H,2-3,8-14H2,1H3;1H
InChIKeyADUINXUKGZEMJS-UHFFFAOYSA-N
XLogP4.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride with MolForge

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119831323
1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119780448
1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119754539
1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119671893
1-(4-benzoylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one
CID 119699761
3-piperidin-3-yl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride
CID 119705171
1-[4-(2-methylpropanoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119686669
1-[4-(2,5-difluorophenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119887880
1-[4-(4-nitrobenzoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119799618
1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119671894
3-piperidin-3-yl-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119740795
1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119813536

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride?
The IUPAC name of 1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride (CID 119724457) is 1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride is CC(CC(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1)C1CCCNC1.Cl.
What is the InChIKey of 1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride?
The InChIKey is ADUINXUKGZEMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O2.ClH/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;/h4-7,15,17-18,23H,2-3,8-14H2,1H3;1H.
What are the key properties of 1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride?
1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride has a molecular weight of 413.39 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride is sourced from PubChem (CID 119724457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).