2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)-1,2-dihydroimidazol-3-yl]methyl]phenyl]-N'-hydrazinylbenzenecarboximidamide

C22H29ClN6O — CID 170149855

IUPAC2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)-1,2-dihydroimidazol-3-yl]methyl]phenyl]-N'-hydrazinylbenzenecarboximidamide
SMILESCCCCC1NC(Cl)=C(CO)N1Cc1ccc(-c2ccccc2/C(N)=N/NN)cc1
InChIInChI=1S/C22H29ClN6O/c1-2-3-8-20-26-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22(24)27-28-25/h4-7,9-12,20,26,28,30H,2-3,8,13-14,25H2,1H3,(H2,24,27)
InChIKeyIEBMZLOQYHZEOM-UHFFFAOYSA-N
MW428.97 g/mol
LogP2.76
Rot. Bonds9

About 2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)-1,2-dihydroimidazol-3-yl]methyl]phenyl]-N'-hydrazinylbenzenecarboximidamide

2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)-1,2-dihydroimidazol-3-yl]methyl]phenyl]-N'-hydrazinylbenzenecarboximidamide (PubChem CID 170149855) has the molecular formula C22H29ClN6O and a molecular weight of 428.97 g/mol. Its IUPAC name is 2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)-1,2-dihydroimidazol-3-yl]methyl]phenyl]-N'-hydrazinylbenzenecarboximidamide.

Molecular Properties

Compound Name2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)-1,2-dihydroimidazol-3-yl]methyl]phenyl]-N'-hydrazinylbenzenecarboximidamide
PubChem CID170149855
Molecular FormulaC22H29ClN6O
Molecular Weight428.97 g/mol
Exact Mass428.21
IUPAC Name2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)-1,2-dihydroimidazol-3-yl]methyl]phenyl]-N'-hydrazinylbenzenecarboximidamide
SMILESCCCCC1NC(Cl)=C(CO)N1Cc1ccc(-c2ccccc2/C(N)=N/NN)cc1
InChIInChI=1S/C22H29ClN6O/c1-2-3-8-20-26-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22(24)27-28-25/h4-7,9-12,20,26,28,30H,2-3,8,13-14,25H2,1H3,(H2,24,27)
InChIKeyIEBMZLOQYHZEOM-UHFFFAOYSA-N
XLogP2.76
TPSA111.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.97
LogP ≤ 52.76
H-Bond Donors ≤ 55
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-ethylphenyl)-N'-(methylamino)benzenecarboximidamide
CID 143686503
2-[[4-[2-(N'-hydrazinylcarbamimidoyl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 123607344
5-[2-[4-[(2-butyl-4,5-dimethyl-1,2-dihydroimidazol-3-yl)methyl]phenyl]phenyl]-2,3-dihydro-1H-tetrazole
CID 143686928
N'-amino-2-[4-(hydroxymethyl)phenyl]benzenecarboximidamide
CID 54093932
3-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 143701483
2-[4-[[2-butyl-4-(4-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide
CID 86672448
ethyl 2-butyl-8-hydroxy-6-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,4,8a,9-tetrahydro-1H-imidazo[4,5-f]indolizine-7-carboxylate
CID 54711708
[(Z)-C-[2-[4-[[2-butyl-5-(hydroxymethyl)-4-methylimidazol-1-yl]methyl]phenyl]phenyl]-N-hydrazinylcarbonimidoyl]-methylidyneazanium
CID 167471716
disodium;hydride;methyl 2-butyl-8-hydroxy-6-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,4,8a,9-tetrahydro-1H-imidazo[4,5-f]indolizine-7-carboxylate
CID 173336294
disodium;ethyl 2-butyl-8-hydroxy-6-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,4,8a,9-tetrahydro-1H-imidazo[4,5-f]indolizine-7-carboxylate;hydride
CID 173336370
2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid
CID 54517027

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)-1,2-dihydroimidazol-3-yl]methyl]phenyl]-N'-hydrazinylbenzenecarboximidamide?
The IUPAC name of 2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)-1,2-dihydroimidazol-3-yl]methyl]phenyl]-N'-hydrazinylbenzenecarboximidamide (CID 170149855) is 2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)-1,2-dihydroimidazol-3-yl]methyl]phenyl]-N'-hydrazinylbenzenecarboximidamide.
What is the SMILES notation for 2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)-1,2-dihydroimidazol-3-yl]methyl]phenyl]-N'-hydrazinylbenzenecarboximidamide?
The canonical SMILES for 2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)-1,2-dihydroimidazol-3-yl]methyl]phenyl]-N'-hydrazinylbenzenecarboximidamide is CCCCC1NC(Cl)=C(CO)N1Cc1ccc(-c2ccccc2/C(N)=N/NN)cc1.
What is the InChIKey of 2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)-1,2-dihydroimidazol-3-yl]methyl]phenyl]-N'-hydrazinylbenzenecarboximidamide?
The InChIKey is IEBMZLOQYHZEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O/c1-2-3-8-20-26-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22(24)27-28-25/h4-7,9-12,20,26,28,30H,2-3,8,13-14,25H2,1H3,(H2,24,27).
What are the key properties of 2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)-1,2-dihydroimidazol-3-yl]methyl]phenyl]-N'-hydrazinylbenzenecarboximidamide?
2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)-1,2-dihydroimidazol-3-yl]methyl]phenyl]-N'-hydrazinylbenzenecarboximidamide has a molecular weight of 428.97 g/mol, XLogP of 2.76, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)-1,2-dihydroimidazol-3-yl]methyl]phenyl]-N'-hydrazinylbenzenecarboximidamide is sourced from PubChem (CID 170149855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).