1-[4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methylidene]piperidin-1-yl]-2-cyclobutylethanone

C20H27ClN2O — CID 155227950

IUPAC1-[4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methylidene]piperidin-1-yl]-2-cyclobutylethanone
SMILESCNc1cc(Cl)cc(C=C2CCN(C(=O)CC3CCC3)CC2)c1C
InChIInChI=1S/C20H27ClN2O/c1-14-17(12-18(21)13-19(14)22-2)10-16-6-8-23(9-7-16)20(24)11-15-4-3-5-15/h10,12-13,15,22H,3-9,11H2,1-2H3
InChIKeyJMZAJXCNPWVFCH-UHFFFAOYSA-N
MW346.90 g/mol
LogP4.89
Rot. Bonds4

About 1-[4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methylidene]piperidin-1-yl]-2-cyclobutylethanone

1-[4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methylidene]piperidin-1-yl]-2-cyclobutylethanone (PubChem CID 155227950) has the molecular formula C20H27ClN2O and a molecular weight of 346.90 g/mol. Its IUPAC name is 1-[4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methylidene]piperidin-1-yl]-2-cyclobutylethanone.

Molecular Properties

Compound Name1-[4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methylidene]piperidin-1-yl]-2-cyclobutylethanone
PubChem CID155227950
Molecular FormulaC20H27ClN2O
Molecular Weight346.90 g/mol
Exact Mass346.18
IUPAC Name1-[4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methylidene]piperidin-1-yl]-2-cyclobutylethanone
SMILESCNc1cc(Cl)cc(C=C2CCN(C(=O)CC3CCC3)CC2)c1C
InChIInChI=1S/C20H27ClN2O/c1-14-17(12-18(21)13-19(14)22-2)10-16-6-8-23(9-7-16)20(24)11-15-4-3-5-15/h10,12-13,15,22H,3-9,11H2,1-2H3
InChIKeyJMZAJXCNPWVFCH-UHFFFAOYSA-N
XLogP4.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.90
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-chloro-2-[[1-(2-cyclobutylacetyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide
CID 157459613
5-chloro-N-[3-[[1-(2-cyclopropylacetyl)piperidin-4-ylidene]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide
CID 155212140
N-[5-chloro-3-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide
CID 155227931
2-cyclobutyl-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 103806634
5-chloro-N-[2-[[1-(2-cyclopropylacetyl)piperidin-4-ylidene]methyl]-4-fluoro-6-methylphenyl]-6-methylpyridine-3-carboxamide
CID 158232918
N-[5-chloro-3-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide
CID 175060337
2-cyclobutyl-1-[4-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119560451
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-cyclopentylethanone
CID 112764711
2-cyclobutyl-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86778686
1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-cyclopentylethanone
CID 111112309
2-cyclobutyl-1-[4-methyl-4-(methylamino)piperidin-1-yl]ethanone
CID 103165081
2-cyclobutyl-1-(4-methylpiperazin-1-yl)ethanone
CID 103706244

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methylidene]piperidin-1-yl]-2-cyclobutylethanone?
The IUPAC name of 1-[4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methylidene]piperidin-1-yl]-2-cyclobutylethanone (CID 155227950) is 1-[4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methylidene]piperidin-1-yl]-2-cyclobutylethanone.
What is the SMILES notation for 1-[4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methylidene]piperidin-1-yl]-2-cyclobutylethanone?
The canonical SMILES for 1-[4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methylidene]piperidin-1-yl]-2-cyclobutylethanone is CNc1cc(Cl)cc(C=C2CCN(C(=O)CC3CCC3)CC2)c1C.
What is the InChIKey of 1-[4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methylidene]piperidin-1-yl]-2-cyclobutylethanone?
The InChIKey is JMZAJXCNPWVFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O/c1-14-17(12-18(21)13-19(14)22-2)10-16-6-8-23(9-7-16)20(24)11-15-4-3-5-15/h10,12-13,15,22H,3-9,11H2,1-2H3.
What are the key properties of 1-[4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methylidene]piperidin-1-yl]-2-cyclobutylethanone?
1-[4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methylidene]piperidin-1-yl]-2-cyclobutylethanone has a molecular weight of 346.90 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methylidene]piperidin-1-yl]-2-cyclobutylethanone is sourced from PubChem (CID 155227950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).