[4-[(3-chloroanilino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate

C17H25ClN2O2 — CID 174598916

IUPAC[4-[(3-chloroanilino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(CNc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H25ClN2O2/c1-17(2,3)16(21)22-20-9-7-13(8-10-20)12-19-15-6-4-5-14(18)11-15/h4-6,11,13,19H,7-10,12H2,1-3H3
InChIKeyXORYEPOADHJXQC-UHFFFAOYSA-N
MW324.85 g/mol
LogP3.97
Rot. Bonds4

About [4-[(3-chloroanilino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate

[4-[(3-chloroanilino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174598916) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is [4-[(3-chloroanilino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(3-chloroanilino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174598916
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name[4-[(3-chloroanilino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(CNc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H25ClN2O2/c1-17(2,3)16(21)22-20-9-7-13(8-10-20)12-19-15-6-4-5-14(18)11-15/h4-6,11,13,19H,7-10,12H2,1-3H3
InChIKeyXORYEPOADHJXQC-UHFFFAOYSA-N
XLogP3.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(naphthalen-1-ylmethyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174776993
N-(3-chlorophenyl)-2-[4-(ethylaminomethyl)piperidin-1-yl]acetamide
CID 63848226
tert-butyl 4-[[3-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 103730152
methyl 2-(3-chloroanilino)-2-cyclohexylpropanoate
CID 63524098
N'-(3-chlorophenyl)-N-[(1-propan-2-ylpiperidin-4-yl)methyl]oxamide
CID 16886583
[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174768401
1-(aziridin-1-yl)-2-(3-chloroanilino)ethanone
CID 131042783
methyl 2-(3-chloroanilino)-2-methylbutanoate
CID 60990615
N-methyl-N-[[3-[(1-methylpiperidin-4-yl)methylamino]phenyl]methyl]acetamide
CID 62659590
tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate
CID 103743900
(3S)-N-(3-chlorophenyl)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
CID 94857593
1-(3-chlorophenyl)-3-(cyclopentylmethyl)urea
CID 38887276

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chloroanilino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[(3-chloroanilino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174598916) is [4-[(3-chloroanilino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(3-chloroanilino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(3-chloroanilino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC(CNc2cccc(Cl)c2)CC1.
What is the InChIKey of [4-[(3-chloroanilino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is XORYEPOADHJXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-17(2,3)16(21)22-20-9-7-13(8-10-20)12-19-15-6-4-5-14(18)11-15/h4-6,11,13,19H,7-10,12H2,1-3H3.
What are the key properties of [4-[(3-chloroanilino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate?
[4-[(3-chloroanilino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 324.85 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chloroanilino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174598916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).