5-[1-(3-ethynylanilino)ethyl]-1,3-dihydrobenzimidazol-2-one

C17H15N3O — CID 43200548

IUPAC5-[1-(3-ethynylanilino)ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESC#Cc1cccc(NC(C)c2ccc3[nH]c(=O)[nH]c3c2)c1
InChIInChI=1S/C17H15N3O/c1-3-12-5-4-6-14(9-12)18-11(2)13-7-8-15-16(10-13)20-17(21)19-15/h1,4-11,18H,2H3,(H2,19,20,21)
InChIKeyFFSKMCFELHGDLS-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.01
Rot. Bonds3

About 5-[1-(3-ethynylanilino)ethyl]-1,3-dihydrobenzimidazol-2-one

5-[1-(3-ethynylanilino)ethyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 43200548) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 5-[1-(3-ethynylanilino)ethyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[1-(3-ethynylanilino)ethyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID43200548
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name5-[1-(3-ethynylanilino)ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESC#Cc1cccc(NC(C)c2ccc3[nH]c(=O)[nH]c3c2)c1
InChIInChI=1S/C17H15N3O/c1-3-12-5-4-6-14(9-12)18-11(2)13-7-8-15-16(10-13)20-17(21)19-15/h1,4-11,18H,2H3,(H2,19,20,21)
InChIKeyFFSKMCFELHGDLS-UHFFFAOYSA-N
XLogP3.01
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(3-chloroanilino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43201238
3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43189639
5-[1-(4-fluoroanilino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43201319
4-[1-(3-ethynylanilino)ethyl]phenol
CID 43189626
5-[1-(4-iodoanilino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43124298
3-[1-(3-ethynylanilino)ethyl]benzenesulfonamide
CID 43755444
5-[1-(4-chlorophenyl)ethylamino]-1,3-dihydrobenzimidazol-2-one
CID 43201877
3-ethynyl-N-[1-(4-propylphenyl)ethyl]aniline
CID 43101198
5-[1-(propan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43200626
N-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethynylaniline
CID 114082603
3-ethynyl-N-(1-thiophen-2-ylethyl)aniline
CID 43189637
5-[1-(2,5-dibromoanilino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43736606

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-ethynylanilino)ethyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[1-(3-ethynylanilino)ethyl]-1,3-dihydrobenzimidazol-2-one (CID 43200548) is 5-[1-(3-ethynylanilino)ethyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[1-(3-ethynylanilino)ethyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[1-(3-ethynylanilino)ethyl]-1,3-dihydrobenzimidazol-2-one is C#Cc1cccc(NC(C)c2ccc3[nH]c(=O)[nH]c3c2)c1.
What is the InChIKey of 5-[1-(3-ethynylanilino)ethyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is FFSKMCFELHGDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c1-3-12-5-4-6-14(9-12)18-11(2)13-7-8-15-16(10-13)20-17(21)19-15/h1,4-11,18H,2H3,(H2,19,20,21).
What are the key properties of 5-[1-(3-ethynylanilino)ethyl]-1,3-dihydrobenzimidazol-2-one?
5-[1-(3-ethynylanilino)ethyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 277.33 g/mol, XLogP of 3.01, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-ethynylanilino)ethyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 43200548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).