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

C19H23ClN4O3 — CID 10644148

IUPAC2-(4-pyridin-2-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H23ClN4O3/c1-26-17-13-16(21)15(20)12-14(17)19(25)27-11-10-23-6-8-24(9-7-23)18-4-2-3-5-22-18/h2-5,12-13H,6-11,21H2,1H3
InChIKeyYBWZIGZWNZLWFF-UHFFFAOYSA-N
MW390.87 g/mol
LogP2.30
Rot. Bonds6

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

2-(4-pyridin-2-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 10644148) has the molecular formula C19H23ClN4O3 and a molecular weight of 390.87 g/mol. Its IUPAC name is 2-(4-pyridin-2-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name2-(4-pyridin-2-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate
PubChem CID10644148
Molecular FormulaC19H23ClN4O3
Molecular Weight390.87 g/mol
Exact Mass390.15
IUPAC Name2-(4-pyridin-2-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H23ClN4O3/c1-26-17-13-16(21)15(20)12-14(17)19(25)27-11-10-23-6-8-24(9-7-23)18-4-2-3-5-22-18/h2-5,12-13H,6-11,21H2,1H3
InChIKeyYBWZIGZWNZLWFF-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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Related Compounds

Bisanilinopyrimidine, 9g
CID 70702154
4-Amino-5-chloro-2-methoxy-benzoic acid 2-(4-pyrimidin-2-yl-piperazin-1-yl)-ethyl ester
CID 9800656
2-(3-aminopropoxy)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-piperidin-1-ylbenzamide
CID 44434235
2-(3-aminopropoxy)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-morpholin-4-ylbenzamide
CID 44434237
[5-Chloro-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58539106
[5-Chloro-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539246
4-amino-5-chloro-2-methoxy-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 54575224
(5-Chloro-2-methoxy-phenyl)-(4-pyridin-2-yl-piperazin-1-yl)-methanone
CID 975496
[2-[(2-Chloro-3-pyridinyl)amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 8764443
2-(4-Pyrazin-2-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 10524522
4-Amino-5-chloro-2-methoxy-benzoic acid 2-[4-(2-chloro-pyrimidin-5-yl)-piperazin-1-yl]-ethyl ester
CID 10526438
1-[2-(4-Amino-5-chloro-2-methoxy-benzoyloxy)-ethyl]-pyridinium
CID 10548275

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyridin-2-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of 2-(4-pyridin-2-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate (CID 10644148) is 2-(4-pyridin-2-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for 2-(4-pyridin-2-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for 2-(4-pyridin-2-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-(4-pyridin-2-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is YBWZIGZWNZLWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O3/c1-26-17-13-16(21)15(20)12-14(17)19(25)27-11-10-23-6-8-24(9-7-23)18-4-2-3-5-22-18/h2-5,12-13H,6-11,21H2,1H3.
What are the key properties of 2-(4-pyridin-2-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate?
2-(4-pyridin-2-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-2-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 10644148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).