2-[4-[(2-cyclohexylacetyl)amino]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate

C23H34ClN3O4 — CID 42625406

IUPAC2-[4-[(2-cyclohexylacetyl)amino]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CC2CCCCC2)CC1
InChIInChI=1S/C23H34ClN3O4/c1-30-21-15-20(25)19(24)14-18(21)23(29)31-12-11-27-9-7-17(8-10-27)26-22(28)13-16-5-3-2-4-6-16/h14-17H,2-13,25H2,1H3,(H,26,28)
InChIKeyJURAATJIXSLACL-UHFFFAOYSA-N
MW452.00 g/mol
LogP3.64
Rot. Bonds8

About 2-[4-[(2-cyclohexylacetyl)amino]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate

2-[4-[(2-cyclohexylacetyl)amino]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 42625406) has the molecular formula C23H34ClN3O4 and a molecular weight of 452.00 g/mol. Its IUPAC name is 2-[4-[(2-cyclohexylacetyl)amino]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name2-[4-[(2-cyclohexylacetyl)amino]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
PubChem CID42625406
Molecular FormulaC23H34ClN3O4
Molecular Weight452.00 g/mol
Exact Mass451.22
IUPAC Name2-[4-[(2-cyclohexylacetyl)amino]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CC2CCCCC2)CC1
InChIInChI=1S/C23H34ClN3O4/c1-30-21-15-20(25)19(24)14-18(21)23(29)31-12-11-27-9-7-17(8-10-27)26-22(28)13-16-5-3-2-4-6-16/h14-17H,2-13,25H2,1H3,(H,26,28)
InChIKeyJURAATJIXSLACL-UHFFFAOYSA-N
XLogP3.64
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 53.64
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-[(2-cyclohexylacetyl)amino]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of 2-[4-[(2-cyclohexylacetyl)amino]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate (CID 42625406) is 2-[4-[(2-cyclohexylacetyl)amino]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for 2-[4-[(2-cyclohexylacetyl)amino]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for 2-[4-[(2-cyclohexylacetyl)amino]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CC2CCCCC2)CC1.
What is the InChIKey of 2-[4-[(2-cyclohexylacetyl)amino]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is JURAATJIXSLACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClN3O4/c1-30-21-15-20(25)19(24)14-18(21)23(29)31-12-11-27-9-7-17(8-10-27)26-22(28)13-16-5-3-2-4-6-16/h14-17H,2-13,25H2,1H3,(H,26,28).
What are the key properties of 2-[4-[(2-cyclohexylacetyl)amino]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate?
2-[4-[(2-cyclohexylacetyl)amino]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 452.00 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-cyclohexylacetyl)amino]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 42625406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).