methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-methylamino]cyclohexyl]acetate;hydrochloride

C21H28ClN5O2 — CID 19419690

IUPACmethyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-methylamino]cyclohexyl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2ccc(N(C)C3CCC(CC(=O)OC)CC3)nn2)cc1
InChIInChI=1S/C21H27N5O2.ClH/c1-26(17-9-3-14(4-10-17)13-20(27)28-2)19-12-11-18(24-25-19)15-5-7-16(8-6-15)21(22)23;/h5-8,11-12,14,17H,3-4,9-10,13H2,1-2H3,(H3,22,23);1H
InChIKeyPGIPUSMNCQGEBY-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.41
Rot. Bonds6

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

methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-methylamino]cyclohexyl]acetate;hydrochloride (PubChem CID 19419690) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-methylamino]cyclohexyl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-methylamino]cyclohexyl]acetate;hydrochloride
PubChem CID19419690
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC Namemethyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-methylamino]cyclohexyl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2ccc(N(C)C3CCC(CC(=O)OC)CC3)nn2)cc1
InChIInChI=1S/C21H27N5O2.ClH/c1-26(17-9-3-14(4-10-17)13-20(27)28-2)19-12-11-18(24-25-19)15-5-7-16(8-6-15)21(22)23;/h5-8,11-12,14,17H,3-4,9-10,13H2,1-2H3,(H3,22,23);1H
InChIKeyPGIPUSMNCQGEBY-UHFFFAOYSA-N
XLogP3.41
TPSA105.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.41
H-Bond Donors ≤ 52
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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Related Compounds

methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]cyclohexyl]acetate
CID 19419751
methyl 2-[1-[2-(4-carbamimidoylphenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate
CID 19419661
methyl 3-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]phenyl]propanoate;hydrochloride
CID 19419798
methyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride
CID 67576280
methyl 2-[(3S,5S)-5-[[[5-(4-carbamimidoylphenyl)pyrazin-2-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22856613
methyl 4-[[6-(4-cyanophenyl)pyridazin-3-yl]-methylamino]cyclohexane-1-carboxylate
CID 19419794
methyl 2-[1-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]methyl]piperidin-4-yl]acetate
CID 19391523
methyl 4-[[6-(4-carbamimidoylphenyl)-3-(dimethylamino)pyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride
CID 19419768
methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]methyl]-1-(dimethylsulfamoyl)pyrrolidin-3-yl]acetate
CID 22856432
methyl 2-[1-[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]piperidin-4-yl]acetate
CID 19921153
methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)-6-oxo-1H-pyridazine-5-carbonyl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22856567
methyl 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylate
CID 19419458

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-methylamino]cyclohexyl]acetate;hydrochloride?
The IUPAC name of methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-methylamino]cyclohexyl]acetate;hydrochloride (CID 19419690) is methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-methylamino]cyclohexyl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-methylamino]cyclohexyl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-methylamino]cyclohexyl]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(-c2ccc(N(C)C3CCC(CC(=O)OC)CC3)nn2)cc1.
What is the InChIKey of methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-methylamino]cyclohexyl]acetate;hydrochloride?
The InChIKey is PGIPUSMNCQGEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2.ClH/c1-26(17-9-3-14(4-10-17)13-20(27)28-2)19-12-11-18(24-25-19)15-5-7-16(8-6-15)21(22)23;/h5-8,11-12,14,17H,3-4,9-10,13H2,1-2H3,(H3,22,23);1H.
What are the key properties of methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-methylamino]cyclohexyl]acetate;hydrochloride?
methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-methylamino]cyclohexyl]acetate;hydrochloride has a molecular weight of 417.94 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 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]-methylamino]cyclohexyl]acetate;hydrochloride is sourced from PubChem (CID 19419690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).