zinc;[3-[3-methoxycarbonyl-5-[(piperidin-4-ylmethylamino)methyl]phenyl]benzenecarboximidoyl]azanide;chloride;hydrochloride

C22H28Cl2N4O2Zn — CID 10142597

IUPACzinc;[3-[3-methoxycarbonyl-5-[(piperidin-4-ylmethylamino)methyl]phenyl]benzenecarboximidoyl]azanide;chloride;hydrochloride
SMILESCl.[Cl-].[H]/N=C(\[NH-])c1cccc(-c2cc(CNCC3CCNCC3)cc(C(=O)OC)c2)c1.[Zn+2]
InChIInChI=1S/C22H27N4O2.2ClH.Zn/c1-28-22(27)20-10-16(14-26-13-15-5-7-25-8-6-15)9-19(12-20)17-3-2-4-18(11-17)21(23)24;;;/h2-4,9-12,15,25-26H,5-8,13-14H2,1H3,(H2-,23,24);2*1H;/q-1;;;+2/p-1
InChIKeyDYEZUIKHEIYREX-UHFFFAOYSA-M
MW516.79 g/mol
LogP1.03
Rot. Bonds7

About zinc;[3-[3-methoxycarbonyl-5-[(piperidin-4-ylmethylamino)methyl]phenyl]benzenecarboximidoyl]azanide;chloride;hydrochloride

zinc;[3-[3-methoxycarbonyl-5-[(piperidin-4-ylmethylamino)methyl]phenyl]benzenecarboximidoyl]azanide;chloride;hydrochloride (PubChem CID 10142597) has the molecular formula C22H28Cl2N4O2Zn and a molecular weight of 516.79 g/mol. Its IUPAC name is zinc;[3-[3-methoxycarbonyl-5-[(piperidin-4-ylmethylamino)methyl]phenyl]benzenecarboximidoyl]azanide;chloride;hydrochloride.

Molecular Properties

Compound Namezinc;[3-[3-methoxycarbonyl-5-[(piperidin-4-ylmethylamino)methyl]phenyl]benzenecarboximidoyl]azanide;chloride;hydrochloride
PubChem CID10142597
Molecular FormulaC22H28Cl2N4O2Zn
Molecular Weight516.79 g/mol
Exact Mass514.09
IUPAC Namezinc;[3-[3-methoxycarbonyl-5-[(piperidin-4-ylmethylamino)methyl]phenyl]benzenecarboximidoyl]azanide;chloride;hydrochloride
SMILESCl.[Cl-].[H]/N=C(\[NH-])c1cccc(-c2cc(CNCC3CCNCC3)cc(C(=O)OC)c2)c1.[Zn+2]
InChIInChI=1S/C22H27N4O2.2ClH.Zn/c1-28-22(27)20-10-16(14-26-13-15-5-7-25-8-6-15)9-19(12-20)17-3-2-4-18(11-17)21(23)24;;;/h2-4,9-12,15,25-26H,5-8,13-14H2,1H3,(H2-,23,24);2*1H;/q-1;;;+2/p-1
InChIKeyDYEZUIKHEIYREX-UHFFFAOYSA-M
XLogP1.03
TPSA98.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.79
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-carbamimidoylphenyl)-5-[[[1-(2,3-dioxoaziridin-1-yl)piperidin-4-yl]methylamino]methyl]benzoic acid
CID 142651650
3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-(3-methanimidoylphenyl)benzoic acid
CID 142027924
methyl 3-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]benzoate;hydrochloride
CID 166238732
3-[3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-methylphenyl]benzenecarboximidamide
CID 22983146
methyl 3-(2-piperidin-4-ylethoxy)benzoate;hydrochloride
CID 56830226
methyl 3-[5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride
CID 120841833
methyl 3-(pyrrolidin-3-ylmethoxy)benzoate;hydrochloride
CID 56830232
methyl 3-(piperidin-4-ylsulfamoylmethyl)benzoate;hydrochloride
CID 119960840
methyl 3-[[piperidin-4-yl(propyl)amino]methyl]benzoate;hydrochloride
CID 120835573
methyl 3-[[ethyl(piperidin-4-yl)amino]methyl]benzoate
CID 60805783
methyl 3-amino-5-(4-piperidin-4-ylphenyl)benzoate
CID 139406872
4-[3-[(piperidin-4-ylmethylamino)methyl]phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde
CID 174518846

Frequently Asked Questions

What is the IUPAC name of zinc;[3-[3-methoxycarbonyl-5-[(piperidin-4-ylmethylamino)methyl]phenyl]benzenecarboximidoyl]azanide;chloride;hydrochloride?
The IUPAC name of zinc;[3-[3-methoxycarbonyl-5-[(piperidin-4-ylmethylamino)methyl]phenyl]benzenecarboximidoyl]azanide;chloride;hydrochloride (CID 10142597) is zinc;[3-[3-methoxycarbonyl-5-[(piperidin-4-ylmethylamino)methyl]phenyl]benzenecarboximidoyl]azanide;chloride;hydrochloride.
What is the SMILES notation for zinc;[3-[3-methoxycarbonyl-5-[(piperidin-4-ylmethylamino)methyl]phenyl]benzenecarboximidoyl]azanide;chloride;hydrochloride?
The canonical SMILES for zinc;[3-[3-methoxycarbonyl-5-[(piperidin-4-ylmethylamino)methyl]phenyl]benzenecarboximidoyl]azanide;chloride;hydrochloride is Cl.[Cl-].[H]/N=C(\[NH-])c1cccc(-c2cc(CNCC3CCNCC3)cc(C(=O)OC)c2)c1.[Zn+2].
What is the InChIKey of zinc;[3-[3-methoxycarbonyl-5-[(piperidin-4-ylmethylamino)methyl]phenyl]benzenecarboximidoyl]azanide;chloride;hydrochloride?
The InChIKey is DYEZUIKHEIYREX-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27N4O2.2ClH.Zn/c1-28-22(27)20-10-16(14-26-13-15-5-7-25-8-6-15)9-19(12-20)17-3-2-4-18(11-17)21(23)24;;;/h2-4,9-12,15,25-26H,5-8,13-14H2,1H3,(H2-,23,24);2*1H;/q-1;;;+2/p-1.
What are the key properties of zinc;[3-[3-methoxycarbonyl-5-[(piperidin-4-ylmethylamino)methyl]phenyl]benzenecarboximidoyl]azanide;chloride;hydrochloride?
zinc;[3-[3-methoxycarbonyl-5-[(piperidin-4-ylmethylamino)methyl]phenyl]benzenecarboximidoyl]azanide;chloride;hydrochloride has a molecular weight of 516.79 g/mol, XLogP of 1.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;[3-[3-methoxycarbonyl-5-[(piperidin-4-ylmethylamino)methyl]phenyl]benzenecarboximidoyl]azanide;chloride;hydrochloride is sourced from PubChem (CID 10142597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).