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

C11H15N5O — CID 115192819

IUPAC3-amino-1-methyl-1-[(1-methylbenzimidazol-5-yl)methyl]urea
SMILESCN(Cc1ccc2c(c1)ncn2C)C(=O)NN
InChIInChI=1S/C11H15N5O/c1-15(11(17)14-12)6-8-3-4-10-9(5-8)13-7-16(10)2/h3-5,7H,6,12H2,1-2H3,(H,14,17)
InChIKeyLDKQSRHZQUGWHB-UHFFFAOYSA-N
MW233.28 g/mol
LogP0.59
Rot. Bonds2

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

3-amino-1-methyl-1-[(1-methylbenzimidazol-5-yl)methyl]urea (PubChem CID 115192819) has the molecular formula C11H15N5O and a molecular weight of 233.28 g/mol. Its IUPAC name is 3-amino-1-methyl-1-[(1-methylbenzimidazol-5-yl)methyl]urea.

Molecular Properties

Compound Name3-amino-1-methyl-1-[(1-methylbenzimidazol-5-yl)methyl]urea
PubChem CID115192819
Molecular FormulaC11H15N5O
Molecular Weight233.28 g/mol
Exact Mass233.13
IUPAC Name3-amino-1-methyl-1-[(1-methylbenzimidazol-5-yl)methyl]urea
SMILESCN(Cc1ccc2c(c1)ncn2C)C(=O)NN
InChIInChI=1S/C11H15N5O/c1-15(11(17)14-12)6-8-3-4-10-9(5-8)13-7-16(10)2/h3-5,7H,6,12H2,1-2H3,(H,14,17)
InChIKeyLDKQSRHZQUGWHB-UHFFFAOYSA-N
XLogP0.59
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 50.59
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-[2-(1-methylbenzimidazol-5-yl)ethyl]urea
CID 115193077
2-hydroxy-N,2-dimethyl-N-[(1-methylbenzimidazol-5-yl)methyl]propanamide
CID 115178873
2-[methyl-[(1-methylbenzimidazol-5-yl)methyl]amino]acetic acid
CID 115218062
N-methyl-N-[(1-methylbenzimidazol-5-yl)methyl]ethanamine
CID 115259483
2-[methyl-[(1-methylbenzimidazol-5-yl)methyl]amino]propanoic acid
CID 117041964
4-(1-methylbenzimidazol-5-yl)butanehydrazide
CID 116843638
N-methyl-N-[2-(1-methylbenzimidazol-5-yl)ethyl]acetamide
CID 115191346
2-chloro-N-methyl-N-[(1-methylbenzimidazol-5-yl)methyl]ethanamine
CID 115214975
3-amino-N-methyl-N-[2-(1-methylbenzimidazol-5-yl)ethyl]propanamide
CID 115153099
2,2,2-trifluoro-N-methyl-N-[(1-methylbenzimidazol-5-yl)methyl]ethanamine
CID 115257973
3-hydroxy-N-methyl-N-[2-(1-methylbenzimidazol-5-yl)ethyl]propanamide
CID 115139454
methane;(1-methylbenzimidazol-5-yl)methanamine
CID 159204423

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-1-[(1-methylbenzimidazol-5-yl)methyl]urea?
The IUPAC name of 3-amino-1-methyl-1-[(1-methylbenzimidazol-5-yl)methyl]urea (CID 115192819) is 3-amino-1-methyl-1-[(1-methylbenzimidazol-5-yl)methyl]urea.
What is the SMILES notation for 3-amino-1-methyl-1-[(1-methylbenzimidazol-5-yl)methyl]urea?
The canonical SMILES for 3-amino-1-methyl-1-[(1-methylbenzimidazol-5-yl)methyl]urea is CN(Cc1ccc2c(c1)ncn2C)C(=O)NN.
What is the InChIKey of 3-amino-1-methyl-1-[(1-methylbenzimidazol-5-yl)methyl]urea?
The InChIKey is LDKQSRHZQUGWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O/c1-15(11(17)14-12)6-8-3-4-10-9(5-8)13-7-16(10)2/h3-5,7H,6,12H2,1-2H3,(H,14,17).
What are the key properties of 3-amino-1-methyl-1-[(1-methylbenzimidazol-5-yl)methyl]urea?
3-amino-1-methyl-1-[(1-methylbenzimidazol-5-yl)methyl]urea has a molecular weight of 233.28 g/mol, XLogP of 0.59, 2 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-[(1-methylbenzimidazol-5-yl)methyl]urea is sourced from PubChem (CID 115192819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).