3-amino-1-methyl-1-[2-(1-methylbenzimidazol-5-yl)ethyl]urea

C12H17N5O — CID 115193077

IUPAC3-amino-1-methyl-1-[2-(1-methylbenzimidazol-5-yl)ethyl]urea
SMILESCN(CCc1ccc2c(c1)ncn2C)C(=O)NN
InChIInChI=1S/C12H17N5O/c1-16(12(18)15-13)6-5-9-3-4-11-10(7-9)14-8-17(11)2/h3-4,7-8H,5-6,13H2,1-2H3,(H,15,18)
InChIKeyZOGIPUDDYMIBCW-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.63
Rot. Bonds3

About 3-amino-1-methyl-1-[2-(1-methylbenzimidazol-5-yl)ethyl]urea

3-amino-1-methyl-1-[2-(1-methylbenzimidazol-5-yl)ethyl]urea (PubChem CID 115193077) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-amino-1-methyl-1-[2-(1-methylbenzimidazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name3-amino-1-methyl-1-[2-(1-methylbenzimidazol-5-yl)ethyl]urea
PubChem CID115193077
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name3-amino-1-methyl-1-[2-(1-methylbenzimidazol-5-yl)ethyl]urea
SMILESCN(CCc1ccc2c(c1)ncn2C)C(=O)NN
InChIInChI=1S/C12H17N5O/c1-16(12(18)15-13)6-5-9-3-4-11-10(7-9)14-8-17(11)2/h3-4,7-8H,5-6,13H2,1-2H3,(H,15,18)
InChIKeyZOGIPUDDYMIBCW-UHFFFAOYSA-N
XLogP0.63
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-methyl-1-[(1-methylbenzimidazol-5-yl)methyl]urea
CID 115192819
N-methyl-N-[2-(1-methylbenzimidazol-5-yl)ethyl]acetamide
CID 115191346
3-amino-N-methyl-N-[2-(1-methylbenzimidazol-5-yl)ethyl]propanamide
CID 115153099
3-hydroxy-N-methyl-N-[2-(1-methylbenzimidazol-5-yl)ethyl]propanamide
CID 115139454
4-(1-methylbenzimidazol-5-yl)butanehydrazide
CID 116843638
N-(bromomethyl)-N-methyl-2-(1-methylbenzimidazol-5-yl)ethanamine
CID 115262441
N-(methoxymethyl)-N-methyl-2-(1-methylbenzimidazol-5-yl)ethanamine
CID 115259070
2-(1-methylbenzimidazol-5-yl)ethanamine
CID 82255151
3-amino-2-hydroxy-N-[2-(1-methylbenzimidazol-5-yl)ethyl]propanamide
CID 115180781
2-hydroxy-N,2-dimethyl-N-[(1-methylbenzimidazol-5-yl)methyl]propanamide
CID 115178873
5-(2-chloroethyl)-1-methylbenzimidazole
CID 82255547
[2-(1-methylbenzimidazol-5-yl)ethylamino]methanol
CID 115229361

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-1-[2-(1-methylbenzimidazol-5-yl)ethyl]urea?
The IUPAC name of 3-amino-1-methyl-1-[2-(1-methylbenzimidazol-5-yl)ethyl]urea (CID 115193077) is 3-amino-1-methyl-1-[2-(1-methylbenzimidazol-5-yl)ethyl]urea.
What is the SMILES notation for 3-amino-1-methyl-1-[2-(1-methylbenzimidazol-5-yl)ethyl]urea?
The canonical SMILES for 3-amino-1-methyl-1-[2-(1-methylbenzimidazol-5-yl)ethyl]urea is CN(CCc1ccc2c(c1)ncn2C)C(=O)NN.
What is the InChIKey of 3-amino-1-methyl-1-[2-(1-methylbenzimidazol-5-yl)ethyl]urea?
The InChIKey is ZOGIPUDDYMIBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-16(12(18)15-13)6-5-9-3-4-11-10(7-9)14-8-17(11)2/h3-4,7-8H,5-6,13H2,1-2H3,(H,15,18).
What are the key properties of 3-amino-1-methyl-1-[2-(1-methylbenzimidazol-5-yl)ethyl]urea?
3-amino-1-methyl-1-[2-(1-methylbenzimidazol-5-yl)ethyl]urea has a molecular weight of 247.30 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-1-[2-(1-methylbenzimidazol-5-yl)ethyl]urea is sourced from PubChem (CID 115193077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).