1-(3H-benzimidazol-5-yl)-3-[(2,4-dimethylphenoxy)methyl]urea

C17H18N4O2 — CID 108870768

IUPAC1-(3H-benzimidazol-5-yl)-3-[(2,4-dimethylphenoxy)methyl]urea
SMILESCc1ccc(OCNC(=O)Nc2ccc3nc[nH]c3c2)c(C)c1
InChIInChI=1S/C17H18N4O2/c1-11-3-6-16(12(2)7-11)23-10-20-17(22)21-13-4-5-14-15(8-13)19-9-18-14/h3-9H,10H2,1-2H3,(H,18,19)(H2,20,21,22)
InChIKeyBXKPAGGERGNQAY-UHFFFAOYSA-N
MW310.36 g/mol
LogP3.34
Rot. Bonds4

About 1-(3H-benzimidazol-5-yl)-3-[(2,4-dimethylphenoxy)methyl]urea

1-(3H-benzimidazol-5-yl)-3-[(2,4-dimethylphenoxy)methyl]urea (PubChem CID 108870768) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-3-[(2,4-dimethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-3-[(2,4-dimethylphenoxy)methyl]urea
PubChem CID108870768
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name1-(3H-benzimidazol-5-yl)-3-[(2,4-dimethylphenoxy)methyl]urea
SMILESCc1ccc(OCNC(=O)Nc2ccc3nc[nH]c3c2)c(C)c1
InChIInChI=1S/C17H18N4O2/c1-11-3-6-16(12(2)7-11)23-10-20-17(22)21-13-4-5-14-15(8-13)19-9-18-14/h3-9H,10H2,1-2H3,(H,18,19)(H2,20,21,22)
InChIKeyBXKPAGGERGNQAY-UHFFFAOYSA-N
XLogP3.34
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,4-dimethylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea
CID 108870709
N-(3H-benzimidazol-5-yl)-2-(2,4-dimethylphenoxy)butanamide
CID 23383026
3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid
CID 108870540
1-[(2,4-dimethylphenoxy)methyl]-3-(4-ethylphenyl)urea
CID 108870703
1-(4-tert-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870775
1-(3H-benzimidazol-5-yl)-3-(5-methyl-2-pyridinyl)urea
CID 108886074
1-(3H-benzimidazol-5-yl)-3-(2,6-dimethylphenyl)urea
CID 108886016
1-(3H-benzimidazol-5-yl)-3-(2,2-dimethylpropyl)urea
CID 110748284
1-(3H-benzimidazol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 25056225
1-[(2,4-dimethylphenoxy)methyl]-3-(5-methyl-2-pyridinyl)urea
CID 108870890
1-(3H-benzimidazol-5-yl)-3-dodecylurea
CID 58973015
1-(3H-benzimidazol-5-yl)-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108885927

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-3-[(2,4-dimethylphenoxy)methyl]urea?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-3-[(2,4-dimethylphenoxy)methyl]urea (CID 108870768) is 1-(3H-benzimidazol-5-yl)-3-[(2,4-dimethylphenoxy)methyl]urea.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-3-[(2,4-dimethylphenoxy)methyl]urea?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-3-[(2,4-dimethylphenoxy)methyl]urea is Cc1ccc(OCNC(=O)Nc2ccc3nc[nH]c3c2)c(C)c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-3-[(2,4-dimethylphenoxy)methyl]urea?
The InChIKey is BXKPAGGERGNQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-11-3-6-16(12(2)7-11)23-10-20-17(22)21-13-4-5-14-15(8-13)19-9-18-14/h3-9H,10H2,1-2H3,(H,18,19)(H2,20,21,22).
What are the key properties of 1-(3H-benzimidazol-5-yl)-3-[(2,4-dimethylphenoxy)methyl]urea?
1-(3H-benzimidazol-5-yl)-3-[(2,4-dimethylphenoxy)methyl]urea has a molecular weight of 310.36 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-3-[(2,4-dimethylphenoxy)methyl]urea is sourced from PubChem (CID 108870768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).