2-(4-carbamoylpiperidin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate

C16H22ClN3O4 — CID 10570203

IUPAC2-(4-carbamoylpiperidin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(C(N)=O)CC1
InChIInChI=1S/C16H22ClN3O4/c1-23-14-9-13(18)12(17)8-11(14)16(22)24-7-6-20-4-2-10(3-5-20)15(19)21/h8-10H,2-7,18H2,1H3,(H2,19,21)
InChIKeyKBAQMMCBMIONTE-UHFFFAOYSA-N
MW355.82 g/mol
LogP1.28
Rot. Bonds6

About 2-(4-carbamoylpiperidin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate

2-(4-carbamoylpiperidin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 10570203) has the molecular formula C16H22ClN3O4 and a molecular weight of 355.82 g/mol. Its IUPAC name is 2-(4-carbamoylpiperidin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name2-(4-carbamoylpiperidin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate
PubChem CID10570203
Molecular FormulaC16H22ClN3O4
Molecular Weight355.82 g/mol
Exact Mass355.13
IUPAC Name2-(4-carbamoylpiperidin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(C(N)=O)CC1
InChIInChI=1S/C16H22ClN3O4/c1-23-14-9-13(18)12(17)8-11(14)16(22)24-7-6-20-4-2-10(3-5-20)15(19)21/h8-10H,2-7,18H2,1H3,(H2,19,21)
InChIKeyKBAQMMCBMIONTE-UHFFFAOYSA-N
XLogP1.28
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoylpiperidin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of 2-(4-carbamoylpiperidin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate (CID 10570203) is 2-(4-carbamoylpiperidin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for 2-(4-carbamoylpiperidin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for 2-(4-carbamoylpiperidin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(C(N)=O)CC1.
What is the InChIKey of 2-(4-carbamoylpiperidin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is KBAQMMCBMIONTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O4/c1-23-14-9-13(18)12(17)8-11(14)16(22)24-7-6-20-4-2-10(3-5-20)15(19)21/h8-10H,2-7,18H2,1H3,(H2,19,21).
What are the key properties of 2-(4-carbamoylpiperidin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate?
2-(4-carbamoylpiperidin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 355.82 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamoylpiperidin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 10570203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).