N,N'-diamino-2-[4-[[4-chloro-5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]phenyl]benzenecarboximidamide;ethane

C21H27ClN6O — CID 169196322

IUPACN,N'-diamino-2-[4-[[4-chloro-5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]phenyl]benzenecarboximidamide;ethane
SMILESCC.Cc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2/C(=N/N)NN)cc1
InChIInChI=1S/C19H21ClN6O.C2H6/c1-12-23-18(20)17(11-27)26(12)10-13-6-8-14(9-7-13)15-4-2-3-5-16(15)19(24-21)25-22;1-2/h2-9,27H,10-11,21-22H2,1H3,(H,24,25);1-2H3
InChIKeyDCJKRQBQCRCVEH-UHFFFAOYSA-N
MW414.94 g/mol
LogP3.16
Rot. Bonds5

About N,N'-diamino-2-[4-[[4-chloro-5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]phenyl]benzenecarboximidamide;ethane

N,N'-diamino-2-[4-[[4-chloro-5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]phenyl]benzenecarboximidamide;ethane (PubChem CID 169196322) has the molecular formula C21H27ClN6O and a molecular weight of 414.94 g/mol. Its IUPAC name is N,N'-diamino-2-[4-[[4-chloro-5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]phenyl]benzenecarboximidamide;ethane.

Molecular Properties

Compound NameN,N'-diamino-2-[4-[[4-chloro-5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]phenyl]benzenecarboximidamide;ethane
PubChem CID169196322
Molecular FormulaC21H27ClN6O
Molecular Weight414.94 g/mol
Exact Mass414.19
IUPAC NameN,N'-diamino-2-[4-[[4-chloro-5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]phenyl]benzenecarboximidamide;ethane
SMILESCC.Cc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2/C(=N/N)NN)cc1
InChIInChI=1S/C19H21ClN6O.C2H6/c1-12-23-18(20)17(11-27)26(12)10-13-6-8-14(9-7-13)15-4-2-3-5-16(15)19(24-21)25-22;1-2/h2-9,27H,10-11,21-22H2,1H3,(H,24,25);1-2H3
InChIKeyDCJKRQBQCRCVEH-UHFFFAOYSA-N
XLogP3.16
TPSA114.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N,N'-diamino-2-[4-[[4-chloro-5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]phenyl]benzenecarboximidamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-diamino-2-(4-methylphenyl)benzenecarboximidamide
CID 137403371
[3-benzyl-5-chloro-2-(4-methylphenyl)imidazol-4-yl]methanol
CID 15099345
[(Z)-C-[2-[4-[[2-butyl-5-(hydroxymethyl)-4-methylimidazol-1-yl]methyl]phenyl]phenyl]-N-hydrazinylcarbonimidoyl]-methylidyneazanium
CID 167471716
methyl 2-[4-[(4,5-dicyano-2-methylimidazol-1-yl)methyl]phenyl]benzoate
CID 16679785
[2-butyl-5-chloro-3-[[4-(2-iodophenyl)phenyl]methyl]imidazol-4-yl]methanol
CID 19955610
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
3-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 143701483
[3-benzyl-2-[4-(butylamino)phenyl]-5-chloroimidazol-4-yl]methanol
CID 13074103
N'-amino-2-[4-[[2-butyl-4-chloro-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide
CID 145473575
N'-amino-2-[4-(hydroxymethyl)phenyl]benzenecarboximidamide
CID 54093932
[5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(4,4,4-trideuteriobutyl)imidazol-4-yl]methanol
CID 45039667
2-(5,6-dinitrooxyhexoxycarbonyloxy)propan-2-yl 3-[[4-[2-[(Z)-N-aminocarbamohydrazonoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
CID 143701421

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-2-[4-[[4-chloro-5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]phenyl]benzenecarboximidamide;ethane?
The IUPAC name of N,N'-diamino-2-[4-[[4-chloro-5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]phenyl]benzenecarboximidamide;ethane (CID 169196322) is N,N'-diamino-2-[4-[[4-chloro-5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]phenyl]benzenecarboximidamide;ethane.
What is the SMILES notation for N,N'-diamino-2-[4-[[4-chloro-5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]phenyl]benzenecarboximidamide;ethane?
The canonical SMILES for N,N'-diamino-2-[4-[[4-chloro-5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]phenyl]benzenecarboximidamide;ethane is CC.Cc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2/C(=N/N)NN)cc1.
What is the InChIKey of N,N'-diamino-2-[4-[[4-chloro-5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]phenyl]benzenecarboximidamide;ethane?
The InChIKey is DCJKRQBQCRCVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O.C2H6/c1-12-23-18(20)17(11-27)26(12)10-13-6-8-14(9-7-13)15-4-2-3-5-16(15)19(24-21)25-22;1-2/h2-9,27H,10-11,21-22H2,1H3,(H,24,25);1-2H3.
What are the key properties of N,N'-diamino-2-[4-[[4-chloro-5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]phenyl]benzenecarboximidamide;ethane?
N,N'-diamino-2-[4-[[4-chloro-5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]phenyl]benzenecarboximidamide;ethane has a molecular weight of 414.94 g/mol, XLogP of 3.16, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-2-[4-[[4-chloro-5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]phenyl]benzenecarboximidamide;ethane is sourced from PubChem (CID 169196322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).