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

C12H18N4O — CID 60888561

IUPAC5-[1-(3-aminopropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCC(NCCCN)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C12H18N4O/c1-8(14-6-2-5-13)9-3-4-10-11(7-9)16-12(17)15-10/h3-4,7-8,14H,2,5-6,13H2,1H3,(H2,15,16,17)
InChIKeyLETIGZDKPGKGFE-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.86
Rot. Bonds5

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

5-[1-(3-aminopropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 60888561) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 5-[1-(3-aminopropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[1-(3-aminopropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID60888561
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name5-[1-(3-aminopropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCC(NCCCN)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C12H18N4O/c1-8(14-6-2-5-13)9-3-4-10-11(7-9)16-12(17)15-10/h3-4,7-8,14H,2,5-6,13H2,1H3,(H2,15,16,17)
InChIKeyLETIGZDKPGKGFE-UHFFFAOYSA-N
XLogP0.86
TPSA86.70 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.86
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-[1-[(5-hydroxy-4-methylpentyl)amino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 103911495
5-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 103910694
5-[1-[2-[cyclopropyl(methyl)amino]ethylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 62977011
6-[1-(propylamino)ethyl]-1,4-dihydroquinoxaline-2,3-dione
CID 43495873
5-[1-(propan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43200626
5-[1-(cyclopentylmethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43370774
5-[1-(pentan-3-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43204325
5-[1-[(5-methyl-2-pyridinyl)methylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 80711965
5-[1-[(1-methylcyclopentyl)methylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 63822548
5-[1-[(3-methyltriazol-4-yl)methylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 115682676
5-[1-(1,2,4-oxadiazol-3-ylmethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 106392827
5-(1,4-diamino-2-methylbutyl)-1,3-dihydrobenzimidazol-2-one
CID 116934066

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-aminopropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[1-(3-aminopropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one (CID 60888561) is 5-[1-(3-aminopropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[1-(3-aminopropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[1-(3-aminopropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one is CC(NCCCN)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-[1-(3-aminopropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is LETIGZDKPGKGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-8(14-6-2-5-13)9-3-4-10-11(7-9)16-12(17)15-10/h3-4,7-8,14H,2,5-6,13H2,1H3,(H2,15,16,17).
What are the key properties of 5-[1-(3-aminopropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one?
5-[1-(3-aminopropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 234.30 g/mol, XLogP of 0.86, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-aminopropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 60888561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).