5-(4-ethynylanilino)-1,3-dimethylbenzimidazol-2-one

C17H15N3O — CID 167300123

IUPAC5-(4-ethynylanilino)-1,3-dimethylbenzimidazol-2-one
SMILESC#Cc1ccc(Nc2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C17H15N3O/c1-4-12-5-7-13(8-6-12)18-14-9-10-15-16(11-14)20(3)17(21)19(15)2/h1,5-11,18H,2-3H3
InChIKeyGUEGPKYIHJBTEC-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.60
Rot. Bonds2

About 5-(4-ethynylanilino)-1,3-dimethylbenzimidazol-2-one

5-(4-ethynylanilino)-1,3-dimethylbenzimidazol-2-one (PubChem CID 167300123) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 5-(4-ethynylanilino)-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-(4-ethynylanilino)-1,3-dimethylbenzimidazol-2-one
PubChem CID167300123
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name5-(4-ethynylanilino)-1,3-dimethylbenzimidazol-2-one
SMILESC#Cc1ccc(Nc2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C17H15N3O/c1-4-12-5-7-13(8-6-12)18-14-9-10-15-16(11-14)20(3)17(21)19(15)2/h1,5-11,18H,2-3H3
InChIKeyGUEGPKYIHJBTEC-UHFFFAOYSA-N
XLogP2.60
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyrimidine-5-carbonitrile
CID 135386159
1,3-dimethyl-5-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzimidazol-2-one
CID 22433058
5-amino-1,3-dimethylbenzimidazol-2-one;azane
CID 67182672
5-(3-methoxy-4-pentoxyanilino)-1,3-dimethylbenzimidazol-2-one
CID 167300018
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-phenylmethanesulfonamide
CID 27210910
(2R)-2-amino-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)propanamide;hydrochloride
CID 119309194
5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-ethyl-3-methylbenzimidazol-2-one
CID 175556001
sodium 1,3-dimethyl-5-sulfinatobenzimidazol-2-one
CID 163343256
4-bromo-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)cyclopenta-1,3-diene-1-sulfonamide
CID 22431556
5-chloro-1,3-dimethylbenzimidazol-2-one;ethane
CID 144584589
2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975675
3-cyclopropyl-5-(4-ethynylanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 59717155

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethynylanilino)-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-(4-ethynylanilino)-1,3-dimethylbenzimidazol-2-one (CID 167300123) is 5-(4-ethynylanilino)-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-(4-ethynylanilino)-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-(4-ethynylanilino)-1,3-dimethylbenzimidazol-2-one is C#Cc1ccc(Nc2ccc3c(c2)n(C)c(=O)n3C)cc1.
What is the InChIKey of 5-(4-ethynylanilino)-1,3-dimethylbenzimidazol-2-one?
The InChIKey is GUEGPKYIHJBTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c1-4-12-5-7-13(8-6-12)18-14-9-10-15-16(11-14)20(3)17(21)19(15)2/h1,5-11,18H,2-3H3.
What are the key properties of 5-(4-ethynylanilino)-1,3-dimethylbenzimidazol-2-one?
5-(4-ethynylanilino)-1,3-dimethylbenzimidazol-2-one has a molecular weight of 277.33 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethynylanilino)-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 167300123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).