4-bromo-2-[C-ethyl-N-[(1-methylbenzimidazol-2-yl)amino]carbonimidoyl]phenol

C17H17BrN4O — CID 136577172

IUPAC4-bromo-2-[C-ethyl-N-[(1-methylbenzimidazol-2-yl)amino]carbonimidoyl]phenol
SMILESCCC(=NNc1nc2ccccc2n1C)c1cc(Br)ccc1O
InChIInChI=1S/C17H17BrN4O/c1-3-13(12-10-11(18)8-9-16(12)23)20-21-17-19-14-6-4-5-7-15(14)22(17)2/h4-10,23H,3H2,1-2H3,(H,19,21)
InChIKeyKCELRBSHCUFHTN-UHFFFAOYSA-N
MW373.25 g/mol
LogP4.27
Rot. Bonds4

About 4-bromo-2-[C-ethyl-N-[(1-methylbenzimidazol-2-yl)amino]carbonimidoyl]phenol

4-bromo-2-[C-ethyl-N-[(1-methylbenzimidazol-2-yl)amino]carbonimidoyl]phenol (PubChem CID 136577172) has the molecular formula C17H17BrN4O and a molecular weight of 373.25 g/mol. Its IUPAC name is 4-bromo-2-[C-ethyl-N-[(1-methylbenzimidazol-2-yl)amino]carbonimidoyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[C-ethyl-N-[(1-methylbenzimidazol-2-yl)amino]carbonimidoyl]phenol
PubChem CID136577172
Molecular FormulaC17H17BrN4O
Molecular Weight373.25 g/mol
Exact Mass372.06
IUPAC Name4-bromo-2-[C-ethyl-N-[(1-methylbenzimidazol-2-yl)amino]carbonimidoyl]phenol
SMILESCCC(=NNc1nc2ccccc2n1C)c1cc(Br)ccc1O
InChIInChI=1S/C17H17BrN4O/c1-3-13(12-10-11(18)8-9-16(12)23)20-21-17-19-14-6-4-5-7-15(14)22(17)2/h4-10,23H,3H2,1-2H3,(H,19,21)
InChIKeyKCELRBSHCUFHTN-UHFFFAOYSA-N
XLogP4.27
TPSA62.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-[(Z)-[(1-methylbenzimidazol-2-yl)hydrazinylidene]methyl]phenol
CID 137031247
1-[(E)-1-(5-bromo-2-hydroxyphenyl)propylideneamino]-3-ethylthiourea
CID 135846338
4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol
CID 787412
4-[[(1-methylbenzimidazol-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 3634846
2-[(2E)-2-[1-(2-hydroxy-5-methylphenyl)propylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 135839960
N-[(E)-1-(5-bromo-2-hydroxyphenyl)propylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 135674764
2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]-4-methylphenol
CID 135673260
2-bromo-6-ethoxy-4-[(Z)-[(1-methylbenzimidazol-2-yl)hydrazinylidene]methyl]phenol
CID 137031252
5-bromo-2-fluoro-N-(1-propylbenzimidazol-2-yl)benzamide
CID 31510194
4-bromo-2-[(1-ethylbenzimidazol-2-yl)iminomethyl]phenol
CID 3598665
4-bromo-2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]phenol
CID 135641159
2-bromo-6-methoxy-4-[(Z)-[(1-methylbenzimidazol-2-yl)hydrazinylidene]methyl]phenol
CID 137031249

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[C-ethyl-N-[(1-methylbenzimidazol-2-yl)amino]carbonimidoyl]phenol?
The IUPAC name of 4-bromo-2-[C-ethyl-N-[(1-methylbenzimidazol-2-yl)amino]carbonimidoyl]phenol (CID 136577172) is 4-bromo-2-[C-ethyl-N-[(1-methylbenzimidazol-2-yl)amino]carbonimidoyl]phenol.
What is the SMILES notation for 4-bromo-2-[C-ethyl-N-[(1-methylbenzimidazol-2-yl)amino]carbonimidoyl]phenol?
The canonical SMILES for 4-bromo-2-[C-ethyl-N-[(1-methylbenzimidazol-2-yl)amino]carbonimidoyl]phenol is CCC(=NNc1nc2ccccc2n1C)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[C-ethyl-N-[(1-methylbenzimidazol-2-yl)amino]carbonimidoyl]phenol?
The InChIKey is KCELRBSHCUFHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O/c1-3-13(12-10-11(18)8-9-16(12)23)20-21-17-19-14-6-4-5-7-15(14)22(17)2/h4-10,23H,3H2,1-2H3,(H,19,21).
What are the key properties of 4-bromo-2-[C-ethyl-N-[(1-methylbenzimidazol-2-yl)amino]carbonimidoyl]phenol?
4-bromo-2-[C-ethyl-N-[(1-methylbenzimidazol-2-yl)amino]carbonimidoyl]phenol has a molecular weight of 373.25 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[C-ethyl-N-[(1-methylbenzimidazol-2-yl)amino]carbonimidoyl]phenol is sourced from PubChem (CID 136577172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).