2-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl-(methylamino)amino]-2-iminoacetamide

C18H18Cl2N6O — CID 89328212

IUPAC2-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl-(methylamino)amino]-2-iminoacetamide
SMILES[H]/N=C(\C(N)=O)N(Cc1c2cccc(-c3ccc(Cl)cc3Cl)c2nn1C)NC
InChIInChI=1S/C18H18Cl2N6O/c1-23-26(17(21)18(22)27)9-15-13-5-3-4-12(16(13)24-25(15)2)11-7-6-10(19)8-14(11)20/h3-8,21,23H,9H2,1-2H3,(H2,22,27)/b21-17+
InChIKeyVMONGYKUBIGWSC-HEHNFIMWSA-N
MW405.29 g/mol
LogP2.95
Rot. Bonds4

About 2-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl-(methylamino)amino]-2-iminoacetamide

2-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl-(methylamino)amino]-2-iminoacetamide (PubChem CID 89328212) has the molecular formula C18H18Cl2N6O and a molecular weight of 405.29 g/mol. Its IUPAC name is 2-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl-(methylamino)amino]-2-iminoacetamide.

Molecular Properties

Compound Name2-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl-(methylamino)amino]-2-iminoacetamide
PubChem CID89328212
Molecular FormulaC18H18Cl2N6O
Molecular Weight405.29 g/mol
Exact Mass404.09
IUPAC Name2-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl-(methylamino)amino]-2-iminoacetamide
SMILES[H]/N=C(\C(N)=O)N(Cc1c2cccc(-c3ccc(Cl)cc3Cl)c2nn1C)NC
InChIInChI=1S/C18H18Cl2N6O/c1-23-26(17(21)18(22)27)9-15-13-5-3-4-12(16(13)24-25(15)2)11-7-6-10(19)8-14(11)20/h3-8,21,23H,9H2,1-2H3,(H2,22,27)/b21-17+
InChIKeyVMONGYKUBIGWSC-HEHNFIMWSA-N
XLogP2.95
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl-(methylamino)amino]-2-iminoacetamide?
The IUPAC name of 2-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl-(methylamino)amino]-2-iminoacetamide (CID 89328212) is 2-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl-(methylamino)amino]-2-iminoacetamide.
What is the SMILES notation for 2-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl-(methylamino)amino]-2-iminoacetamide?
The canonical SMILES for 2-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl-(methylamino)amino]-2-iminoacetamide is [H]/N=C(\C(N)=O)N(Cc1c2cccc(-c3ccc(Cl)cc3Cl)c2nn1C)NC.
What is the InChIKey of 2-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl-(methylamino)amino]-2-iminoacetamide?
The InChIKey is VMONGYKUBIGWSC-HEHNFIMWSA-N. The full InChI is InChI=1S/C18H18Cl2N6O/c1-23-26(17(21)18(22)27)9-15-13-5-3-4-12(16(13)24-25(15)2)11-7-6-10(19)8-14(11)20/h3-8,21,23H,9H2,1-2H3,(H2,22,27)/b21-17+.
What are the key properties of 2-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl-(methylamino)amino]-2-iminoacetamide?
2-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl-(methylamino)amino]-2-iminoacetamide has a molecular weight of 405.29 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl-(methylamino)amino]-2-iminoacetamide is sourced from PubChem (CID 89328212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).