2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate

C18H21Cl2N5O3 — CID 10741078

IUPAC2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccc(Cl)nn2)CC1
InChIInChI=1S/C18H21Cl2N5O3/c1-27-15-11-14(21)13(19)10-12(15)18(26)28-9-8-24-4-6-25(7-5-24)17-3-2-16(20)22-23-17/h2-3,10-11H,4-9,21H2,1H3
InChIKeyPEOVPQPILOWMQF-UHFFFAOYSA-N
MW426.30 g/mol
LogP2.35
Rot. Bonds6

About 2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate

2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 10741078) has the molecular formula C18H21Cl2N5O3 and a molecular weight of 426.30 g/mol. Its IUPAC name is 2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
PubChem CID10741078
Molecular FormulaC18H21Cl2N5O3
Molecular Weight426.30 g/mol
Exact Mass425.10
IUPAC Name2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccc(Cl)nn2)CC1
InChIInChI=1S/C18H21Cl2N5O3/c1-27-15-11-14(21)13(19)10-12(15)18(26)28-9-8-24-4-6-25(7-5-24)17-3-2-16(20)22-23-17/h2-3,10-11H,4-9,21H2,1H3
InChIKeyPEOVPQPILOWMQF-UHFFFAOYSA-N
XLogP2.35
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-amino-5-chloro-2-methoxybenzoyl)oxyethyl]piperidine-4-carboxylic acid
CID 11696133
2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl N-(2-methoxyphenyl)carbamate
CID 58904602
2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 11059976
2-[4-[(2-methylpropanoylamino)methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 42625575
2-[4-[(2-cyclohexylacetyl)amino]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 42625406
2-[4-(3-cyclohexylpropanoylamino)piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 42625493
2-[4-[[(2-fluorobenzoyl)amino]methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 42625656
3,3-dimethylbutyl 4-amino-5-chloro-2-methoxybenzoate
CID 60733590
2-(dimethylamino)ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 10802184
(4-amino-5-chloro-2-methoxyphenyl)-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride
CID 119891715
(4-amino-5-chloro-2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
CID 119879800
3-chloro-6-(4-propylpiperazin-1-yl)pyridazine
CID 43090208

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of 2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate (CID 10741078) is 2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for 2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for 2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccc(Cl)nn2)CC1.
What is the InChIKey of 2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is PEOVPQPILOWMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N5O3/c1-27-15-11-14(21)13(19)10-12(15)18(26)28-9-8-24-4-6-25(7-5-24)17-3-2-16(20)22-23-17/h2-3,10-11H,4-9,21H2,1H3.
What are the key properties of 2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate?
2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 426.30 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 10741078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).