butyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate

C17H25ClN2O2 — CID 3044658

IUPACbutyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate
SMILESCCCCOC(=O)C1(N)CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H25ClN2O2/c1-2-3-12-22-16(21)17(19)8-10-20(11-9-17)13-14-4-6-15(18)7-5-14/h4-7H,2-3,8-13,19H2,1H3
InChIKeyZKCOIBAVPKRUTK-UHFFFAOYSA-N
MW324.85 g/mol
LogP2.98
Rot. Bonds6

About butyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate

butyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate (PubChem CID 3044658) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is butyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate
PubChem CID3044658
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Namebutyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate
SMILESCCCCOC(=O)C1(N)CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H25ClN2O2/c1-2-3-12-22-16(21)17(19)8-10-20(11-9-17)13-14-4-6-15(18)7-5-14/h4-7H,2-3,8-13,19H2,1H3
InChIKeyZKCOIBAVPKRUTK-UHFFFAOYSA-N
XLogP2.98
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-Piperidinecarboxylic acid, 4-amino-1-((4-chlorophenyl)methyl)-, sulfate (1:1)
CID 3044627
N-(4-Chlorobenzyl)-2-(4-ethyl-6,6-dimethyl-2-oxomorpholin-3-yl)acetamide
CID 53244723
Oxalic acid--propyl 4-amino-1-benzylpiperidine-4-carboxylate (1/1)
CID 3044633
4-Piperidinecarboxylic acid, 4-amino-1-(phenylmethyl)-, butyl ester, ethanedioate (1:2)
CID 3044637
4-Piperidinecarboxylic acid, 4-amino-1-((4-chlorophenyl)methyl)-, butyl ester, ethanedioate (1:2)
CID 3044657
4-Piperidinecarboxylic acid, 4-amino-1-((4-chlorophenyl)methyl)-, cyclohexyl ester, ethanedioate (1:1)
CID 3044659
4-Piperidinecarboxylic acid, 4-(acetylamino)-1-(phenylmethyl)-, ethyl ester
CID 3044664
Methyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044632
Butyl-4-amino-1-benzyl piperidine-4-carboxylate
CID 3044638
Methyl 2-(((4-chlorophenyl)methyl)amino)-2-methylpropanoate
CID 43725880
4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylic Acid
CID 3044628
Ethyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044630

Frequently Asked Questions

What is the IUPAC name of butyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of butyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate (CID 3044658) is butyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for butyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for butyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate is CCCCOC(=O)C1(N)CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of butyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate?
The InChIKey is ZKCOIBAVPKRUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-2-3-12-22-16(21)17(19)8-10-20(11-9-17)13-14-4-6-15(18)7-5-14/h4-7H,2-3,8-13,19H2,1H3.
What are the key properties of butyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate?
butyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate has a molecular weight of 324.85 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 3044658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).