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

C19H23ClN4O3 — CID 10715463

IUPAC2-(4-pyridin-4-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccncc2)CC1
InChIInChI=1S/C19H23ClN4O3/c1-26-18-13-17(21)16(20)12-15(18)19(25)27-11-10-23-6-8-24(9-7-23)14-2-4-22-5-3-14/h2-5,12-13H,6-11,21H2,1H3
InChIKeyVLOKQHGXTSNHQW-UHFFFAOYSA-N
MW390.87 g/mol
LogP2.30
Rot. Bonds6

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

2-(4-pyridin-4-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 10715463) has the molecular formula C19H23ClN4O3 and a molecular weight of 390.87 g/mol. Its IUPAC name is 2-(4-pyridin-4-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name2-(4-pyridin-4-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate
PubChem CID10715463
Molecular FormulaC19H23ClN4O3
Molecular Weight390.87 g/mol
Exact Mass390.15
IUPAC Name2-(4-pyridin-4-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccncc2)CC1
InChIInChI=1S/C19H23ClN4O3/c1-26-18-13-17(21)16(20)12-15(18)19(25)27-11-10-23-6-8-24(9-7-23)14-2-4-22-5-3-14/h2-5,12-13H,6-11,21H2,1H3
InChIKeyVLOKQHGXTSNHQW-UHFFFAOYSA-N
XLogP2.30
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-pyridin-4-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of 2-(4-pyridin-4-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate (CID 10715463) is 2-(4-pyridin-4-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for 2-(4-pyridin-4-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for 2-(4-pyridin-4-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccncc2)CC1.
What is the InChIKey of 2-(4-pyridin-4-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is VLOKQHGXTSNHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O3/c1-26-18-13-17(21)16(20)12-15(18)19(25)27-11-10-23-6-8-24(9-7-23)14-2-4-22-5-3-14/h2-5,12-13H,6-11,21H2,1H3.
What are the key properties of 2-(4-pyridin-4-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate?
2-(4-pyridin-4-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 390.87 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyridin-4-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 10715463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).