1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-(4-chlorophenyl)propan-1-one

C20H31ClN2O — CID 86824492

IUPAC1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-(4-chlorophenyl)propan-1-one
SMILESCCCCN(C)CC1CCN(C(=O)CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H31ClN2O/c1-3-4-13-22(2)16-18-11-14-23(15-12-18)20(24)10-7-17-5-8-19(21)9-6-17/h5-6,8-9,18H,3-4,7,10-16H2,1-2H3
InChIKeyOVCRNJXJCZDAIE-UHFFFAOYSA-N
MW350.93 g/mol
LogP4.24
Rot. Bonds8

About 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-(4-chlorophenyl)propan-1-one

1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-(4-chlorophenyl)propan-1-one (PubChem CID 86824492) has the molecular formula C20H31ClN2O and a molecular weight of 350.93 g/mol. Its IUPAC name is 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-(4-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-(4-chlorophenyl)propan-1-one
PubChem CID86824492
Molecular FormulaC20H31ClN2O
Molecular Weight350.93 g/mol
Exact Mass350.21
IUPAC Name1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-(4-chlorophenyl)propan-1-one
SMILESCCCCN(C)CC1CCN(C(=O)CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H31ClN2O/c1-3-4-13-22(2)16-18-11-14-23(15-12-18)20(24)10-7-17-5-8-19(21)9-6-17/h5-6,8-9,18H,3-4,7,10-16H2,1-2H3
InChIKeyOVCRNJXJCZDAIE-UHFFFAOYSA-N
XLogP4.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.93
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119644784
3-(4-chlorophenyl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 21025482
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione
CID 86824505
1-(4-benzylpiperidin-1-yl)-3-[butyl(methyl)amino]propan-1-one
CID 109032445
1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-2-methoxyethanone
CID 61244693
1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylic acid
CID 45341294
4-[3-[4-[butyl(methyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]benzoic acid
CID 119181832
ethyl 1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 35763528
4-chloro-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 108569833
(2-bromophenyl)-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 87011264
3-(4-aminophenyl)-1-(4-ethylpiperidin-1-yl)propan-1-one
CID 61114719

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-(4-chlorophenyl)propan-1-one?
The IUPAC name of 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-(4-chlorophenyl)propan-1-one (CID 86824492) is 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-(4-chlorophenyl)propan-1-one.
What is the SMILES notation for 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-(4-chlorophenyl)propan-1-one?
The canonical SMILES for 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-(4-chlorophenyl)propan-1-one is CCCCN(C)CC1CCN(C(=O)CCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-(4-chlorophenyl)propan-1-one?
The InChIKey is OVCRNJXJCZDAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN2O/c1-3-4-13-22(2)16-18-11-14-23(15-12-18)20(24)10-7-17-5-8-19(21)9-6-17/h5-6,8-9,18H,3-4,7,10-16H2,1-2H3.
What are the key properties of 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-(4-chlorophenyl)propan-1-one?
1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-(4-chlorophenyl)propan-1-one has a molecular weight of 350.93 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-(4-chlorophenyl)propan-1-one is sourced from PubChem (CID 86824492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).