methyl 1-(5-amino-2,4-dimethylbenzoyl)piperidine-4-carboxylate

C16H22N2O3 — CID 102705142

IUPACmethyl 1-(5-amino-2,4-dimethylbenzoyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc(N)c(C)cc2C)CC1
InChIInChI=1S/C16H22N2O3/c1-10-8-11(2)14(17)9-13(10)15(19)18-6-4-12(5-7-18)16(20)21-3/h8-9,12H,4-7,17H2,1-3H3
InChIKeyQYGOYMBIYXLZDJ-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.91
Rot. Bonds2

About methyl 1-(5-amino-2,4-dimethylbenzoyl)piperidine-4-carboxylate

methyl 1-(5-amino-2,4-dimethylbenzoyl)piperidine-4-carboxylate (PubChem CID 102705142) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 1-(5-amino-2,4-dimethylbenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-amino-2,4-dimethylbenzoyl)piperidine-4-carboxylate
PubChem CID102705142
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 1-(5-amino-2,4-dimethylbenzoyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc(N)c(C)cc2C)CC1
InChIInChI=1S/C16H22N2O3/c1-10-8-11(2)14(17)9-13(10)15(19)18-6-4-12(5-7-18)16(20)21-3/h8-9,12H,4-7,17H2,1-3H3
InChIKeyQYGOYMBIYXLZDJ-UHFFFAOYSA-N
XLogP1.91
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(4-amino-3-methylbenzoyl)piperidine-4-carboxylate
CID 61041768
methyl 1-(2,5-dimethylbenzoyl)piperidine-4-carboxylate
CID 43404824
ethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate
CID 95970660
methyl 1-(2-amino-3-methylbenzoyl)piperidine-4-carboxylate
CID 60682146
methyl 1-(5-amino-2,4-dimethylbenzoyl)pyrrolidine-2-carboxylate
CID 102705020
(5-amino-2,4-dimethylphenyl)-(4-propylpiperidin-1-yl)methanone
CID 102705488
(5-amino-2,4-dimethylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530181
1-(4,5-dimethoxy-2-methylbenzoyl)piperidine-4-carboxamide
CID 110763601
methyl 1-(3-amino-4-chlorobenzoyl)piperidine-4-carboxylate
CID 61042064
methyl 1-(2-fluoro-3-methylbenzoyl)piperidine-4-carboxylate
CID 80719245
methyl 1-(3-amino-5-fluoro-4-methylbenzoyl)piperidine-4-carboxylate
CID 61118032
(5-amino-2,4-dimethylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 102704825

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-amino-2,4-dimethylbenzoyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(5-amino-2,4-dimethylbenzoyl)piperidine-4-carboxylate (CID 102705142) is methyl 1-(5-amino-2,4-dimethylbenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(5-amino-2,4-dimethylbenzoyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(5-amino-2,4-dimethylbenzoyl)piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2cc(N)c(C)cc2C)CC1.
What is the InChIKey of methyl 1-(5-amino-2,4-dimethylbenzoyl)piperidine-4-carboxylate?
The InChIKey is QYGOYMBIYXLZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10-8-11(2)14(17)9-13(10)15(19)18-6-4-12(5-7-18)16(20)21-3/h8-9,12H,4-7,17H2,1-3H3.
What are the key properties of methyl 1-(5-amino-2,4-dimethylbenzoyl)piperidine-4-carboxylate?
methyl 1-(5-amino-2,4-dimethylbenzoyl)piperidine-4-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-amino-2,4-dimethylbenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 102705142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).