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

C12H17N3O2 — CID 115217079

IUPAC5-[2-(3-hydroxypropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(CCNCCCO)cc2[nH]1
InChIInChI=1S/C12H17N3O2/c16-7-1-5-13-6-4-9-2-3-10-11(8-9)15-12(17)14-10/h2-3,8,13,16H,1,4-7H2,(H2,14,15,17)
InChIKeyLDLJCSHIOWDAPP-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.37
Rot. Bonds6

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

5-[2-(3-hydroxypropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 115217079) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 5-[2-(3-hydroxypropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[2-(3-hydroxypropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID115217079
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name5-[2-(3-hydroxypropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(CCNCCCO)cc2[nH]1
InChIInChI=1S/C12H17N3O2/c16-7-1-5-13-6-4-9-2-3-10-11(8-9)15-12(17)14-10/h2-3,8,13,16H,1,4-7H2,(H2,14,15,17)
InChIKeyLDLJCSHIOWDAPP-UHFFFAOYSA-N
XLogP0.37
TPSA80.91 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[3-(methylamino)propylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 115198026
4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethylamino]butanenitrile
CID 115231960
5-[2-[(2-amino-2-methylpropyl)amino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 115136177
1-amino-3-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]urea
CID 115192948
1-cyano-N-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]formamide
CID 115172542
5-[(2-aminoethylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 115195337
6-(2-hydroxyethyl)-1,4-dihydroquinoxaline-2,3-dione
CID 83674045
5-[2-[2-(aminomethyl)butylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 115251675
N-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]-2-phenylacetamide
CID 110791178
5-(4-chlorobutyl)-1,3-dihydrobenzimidazol-2-one
CID 87983574
1-tert-butyl-3-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]urea
CID 110776173
2-(4-methylphenyl)-N-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]acetamide
CID 110791217

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-hydroxypropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[2-(3-hydroxypropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one (CID 115217079) is 5-[2-(3-hydroxypropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[2-(3-hydroxypropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[2-(3-hydroxypropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(CCNCCCO)cc2[nH]1.
What is the InChIKey of 5-[2-(3-hydroxypropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is LDLJCSHIOWDAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c16-7-1-5-13-6-4-9-2-3-10-11(8-9)15-12(17)14-10/h2-3,8,13,16H,1,4-7H2,(H2,14,15,17).
What are the key properties of 5-[2-(3-hydroxypropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one?
5-[2-(3-hydroxypropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 235.29 g/mol, XLogP of 0.37, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-hydroxypropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 115217079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).