2-[4-[(4-chloro-5-methylimidazol-1-yl)methyl]phenyl]-N'-methyl-N-(methylideneamino)benzenecarboximidamide;propan-2-yloxycarbonyloxymethyl formate

C26H30ClN5O5 — CID 143686932

IUPAC2-[4-[(4-chloro-5-methylimidazol-1-yl)methyl]phenyl]-N'-methyl-N-(methylideneamino)benzenecarboximidamide;propan-2-yloxycarbonyloxymethyl formate
SMILESC=NN/C(=N\C)c1ccccc1-c1ccc(Cn2cnc(Cl)c2C)cc1.CC(C)OC(=O)OCOC=O
InChIInChI=1S/C20H20ClN5.C6H10O5/c1-14-19(21)24-13-26(14)12-15-8-10-16(11-9-15)17-6-4-5-7-18(17)20(22-2)25-23-3;1-5(2)11-6(8)10-4-9-3-7/h4-11,13H,3,12H2,1-2H3,(H,22,25);3,5H,4H2,1-2H3
InChIKeyUWCNVCYVAGTZSH-UHFFFAOYSA-N
MW528.01 g/mol
LogP4.82
Rot. Bonds9

About 2-[4-[(4-chloro-5-methylimidazol-1-yl)methyl]phenyl]-N'-methyl-N-(methylideneamino)benzenecarboximidamide;propan-2-yloxycarbonyloxymethyl formate

2-[4-[(4-chloro-5-methylimidazol-1-yl)methyl]phenyl]-N'-methyl-N-(methylideneamino)benzenecarboximidamide;propan-2-yloxycarbonyloxymethyl formate (PubChem CID 143686932) has the molecular formula C26H30ClN5O5 and a molecular weight of 528.01 g/mol. Its IUPAC name is 2-[4-[(4-chloro-5-methylimidazol-1-yl)methyl]phenyl]-N'-methyl-N-(methylideneamino)benzenecarboximidamide;propan-2-yloxycarbonyloxymethyl formate.

Molecular Properties

Compound Name2-[4-[(4-chloro-5-methylimidazol-1-yl)methyl]phenyl]-N'-methyl-N-(methylideneamino)benzenecarboximidamide;propan-2-yloxycarbonyloxymethyl formate
PubChem CID143686932
Molecular FormulaC26H30ClN5O5
Molecular Weight528.01 g/mol
Exact Mass527.19
IUPAC Name2-[4-[(4-chloro-5-methylimidazol-1-yl)methyl]phenyl]-N'-methyl-N-(methylideneamino)benzenecarboximidamide;propan-2-yloxycarbonyloxymethyl formate
SMILESC=NN/C(=N\C)c1ccccc1-c1ccc(Cn2cnc(Cl)c2C)cc1.CC(C)OC(=O)OCOC=O
InChIInChI=1S/C20H20ClN5.C6H10O5/c1-14-19(21)24-13-26(14)12-15-8-10-16(11-9-15)17-6-4-5-7-18(17)20(22-2)25-23-3;1-5(2)11-6(8)10-4-9-3-7/h4-11,13H,3,12H2,1-2H3,(H,22,25);3,5H,4H2,1-2H3
InChIKeyUWCNVCYVAGTZSH-UHFFFAOYSA-N
XLogP4.82
TPSA116.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.01
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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propan-2-yl 2-propyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 58209419
[[C-[2-[4-[[4-ethyl-6-oxo-5-(1-piperidin-1-ylethenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]amino] formate
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propan-2-yloxycarbonyloxymethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 24748496
N,N'-diamino-2-[4-[(2-butyl-5-chloro-4-methyl-1,2-dihydroimidazol-3-yl)methyl]phenyl]benzenecarboximidamide;6-nitrooxyhexoxycarbonyloxymethyl formate
CID 143701437
2-[4-[(2-but-2-enyl-4-chloroimidazol-1-yl)methyl]phenyl]benzoic acid
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2-[4-[[5-(3-methylbutylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
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2-[4-[(5-ethoxycarbonyl-2-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 10572599
methyl 2-[4-[(4,5-dimethyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate;1-methyl-2-[(E)-pent-3-en-2-yl]benzimidazole
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2-[4-[[6-(4-methylpentan-2-ylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
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1-[[(3S,3aR,6S,6aR)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 143907493

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-5-methylimidazol-1-yl)methyl]phenyl]-N'-methyl-N-(methylideneamino)benzenecarboximidamide;propan-2-yloxycarbonyloxymethyl formate?
The IUPAC name of 2-[4-[(4-chloro-5-methylimidazol-1-yl)methyl]phenyl]-N'-methyl-N-(methylideneamino)benzenecarboximidamide;propan-2-yloxycarbonyloxymethyl formate (CID 143686932) is 2-[4-[(4-chloro-5-methylimidazol-1-yl)methyl]phenyl]-N'-methyl-N-(methylideneamino)benzenecarboximidamide;propan-2-yloxycarbonyloxymethyl formate.
What is the SMILES notation for 2-[4-[(4-chloro-5-methylimidazol-1-yl)methyl]phenyl]-N'-methyl-N-(methylideneamino)benzenecarboximidamide;propan-2-yloxycarbonyloxymethyl formate?
The canonical SMILES for 2-[4-[(4-chloro-5-methylimidazol-1-yl)methyl]phenyl]-N'-methyl-N-(methylideneamino)benzenecarboximidamide;propan-2-yloxycarbonyloxymethyl formate is C=NN/C(=N\C)c1ccccc1-c1ccc(Cn2cnc(Cl)c2C)cc1.CC(C)OC(=O)OCOC=O.
What is the InChIKey of 2-[4-[(4-chloro-5-methylimidazol-1-yl)methyl]phenyl]-N'-methyl-N-(methylideneamino)benzenecarboximidamide;propan-2-yloxycarbonyloxymethyl formate?
The InChIKey is UWCNVCYVAGTZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5.C6H10O5/c1-14-19(21)24-13-26(14)12-15-8-10-16(11-9-15)17-6-4-5-7-18(17)20(22-2)25-23-3;1-5(2)11-6(8)10-4-9-3-7/h4-11,13H,3,12H2,1-2H3,(H,22,25);3,5H,4H2,1-2H3.
What are the key properties of 2-[4-[(4-chloro-5-methylimidazol-1-yl)methyl]phenyl]-N'-methyl-N-(methylideneamino)benzenecarboximidamide;propan-2-yloxycarbonyloxymethyl formate?
2-[4-[(4-chloro-5-methylimidazol-1-yl)methyl]phenyl]-N'-methyl-N-(methylideneamino)benzenecarboximidamide;propan-2-yloxycarbonyloxymethyl formate has a molecular weight of 528.01 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-5-methylimidazol-1-yl)methyl]phenyl]-N'-methyl-N-(methylideneamino)benzenecarboximidamide;propan-2-yloxycarbonyloxymethyl formate is sourced from PubChem (CID 143686932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).