methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]cyclohexyl]acetate

C20H25N5O2 — CID 19419751

IUPACmethyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]cyclohexyl]acetate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(NC3CCC(CC(=O)OC)CC3)nn2)cc1
InChIInChI=1S/C20H25N5O2/c1-27-19(26)12-13-2-8-16(9-3-13)23-18-11-10-17(24-25-18)14-4-6-15(7-5-14)20(21)22/h4-7,10-11,13,16H,2-3,8-9,12H2,1H3,(H3,21,22)(H,23,25)
InChIKeyCXRKYFNEKWXREY-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.96
Rot. Bonds6

About methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]cyclohexyl]acetate

methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]cyclohexyl]acetate (PubChem CID 19419751) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]cyclohexyl]acetate
PubChem CID19419751
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Namemethyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]cyclohexyl]acetate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(NC3CCC(CC(=O)OC)CC3)nn2)cc1
InChIInChI=1S/C20H25N5O2/c1-27-19(26)12-13-2-8-16(9-3-13)23-18-11-10-17(24-25-18)14-4-6-15(7-5-14)20(21)22/h4-7,10-11,13,16H,2-3,8-9,12H2,1H3,(H3,21,22)(H,23,25)
InChIKeyCXRKYFNEKWXREY-UHFFFAOYSA-N
XLogP2.96
TPSA113.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]cyclohexyl]acetate (CID 19419751) is methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]cyclohexyl]acetate is [H]/N=C(\N)c1ccc(-c2ccc(NC3CCC(CC(=O)OC)CC3)nn2)cc1.
What is the InChIKey of methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]cyclohexyl]acetate?
The InChIKey is CXRKYFNEKWXREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-27-19(26)12-13-2-8-16(9-3-13)23-18-11-10-17(24-25-18)14-4-6-15(7-5-14)20(21)22/h4-7,10-11,13,16H,2-3,8-9,12H2,1H3,(H3,21,22)(H,23,25).
What are the key properties of methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]cyclohexyl]acetate?
methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]cyclohexyl]acetate has a molecular weight of 367.45 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]cyclohexyl]acetate is sourced from PubChem (CID 19419751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).