5-[(3-methyloxetan-3-yl)methylamino]-1,3-dihydrobenzimidazol-2-one

C12H15N3O2 — CID 107234691

IUPAC5-[(3-methyloxetan-3-yl)methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESCC1(CNc2ccc3[nH]c(=O)[nH]c3c2)COC1
InChIInChI=1S/C12H15N3O2/c1-12(6-17-7-12)5-13-8-2-3-9-10(4-8)15-11(16)14-9/h2-4,13H,5-7H2,1H3,(H2,14,15,16)
InChIKeyBQOSVMGUYFEOKI-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.30
Rot. Bonds3

About 5-[(3-methyloxetan-3-yl)methylamino]-1,3-dihydrobenzimidazol-2-one

5-[(3-methyloxetan-3-yl)methylamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 107234691) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 5-[(3-methyloxetan-3-yl)methylamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(3-methyloxetan-3-yl)methylamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID107234691
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name5-[(3-methyloxetan-3-yl)methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESCC1(CNc2ccc3[nH]c(=O)[nH]c3c2)COC1
InChIInChI=1S/C12H15N3O2/c1-12(6-17-7-12)5-13-8-2-3-9-10(4-8)15-11(16)14-9/h2-4,13H,5-7H2,1H3,(H2,14,15,16)
InChIKeyBQOSVMGUYFEOKI-UHFFFAOYSA-N
XLogP1.30
TPSA69.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_A(5)', 'substructure': 'N/A'}

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Related Compounds

3-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]oxetane-3-carboxylic acid
CID 115248310
5-[(4-methylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 755955
5-[(3,5-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 60688526
5-(2-methylbutylamino)-1,3-dihydrobenzimidazol-2-one
CID 43201929
5-[(2,4,6-trimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 28622210
5-(3-methylbutylamino)-1,3-dihydrobenzimidazol-2-one
CID 28622281
methyl 2,2-dimethyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propanoate
CID 115233592
2-methyl-2-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxetan-3-yl]propanenitrile
CID 116873664
5-[(1-amino-2-methylpropan-2-yl)amino]-1,3-dihydrobenzimidazol-2-one
CID 115131681
3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]oxetane-3-carboxylic acid
CID 116930141
5-[(4-hydroxycyclohexyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 115239763
1-(hydroxymethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclopropane-1-carboxamide
CID 115182055

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyloxetan-3-yl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(3-methyloxetan-3-yl)methylamino]-1,3-dihydrobenzimidazol-2-one (CID 107234691) is 5-[(3-methyloxetan-3-yl)methylamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(3-methyloxetan-3-yl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(3-methyloxetan-3-yl)methylamino]-1,3-dihydrobenzimidazol-2-one is CC1(CNc2ccc3[nH]c(=O)[nH]c3c2)COC1.
What is the InChIKey of 5-[(3-methyloxetan-3-yl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is BQOSVMGUYFEOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-12(6-17-7-12)5-13-8-2-3-9-10(4-8)15-11(16)14-9/h2-4,13H,5-7H2,1H3,(H2,14,15,16).
What are the key properties of 5-[(3-methyloxetan-3-yl)methylamino]-1,3-dihydrobenzimidazol-2-one?
5-[(3-methyloxetan-3-yl)methylamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 233.27 g/mol, XLogP of 1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyloxetan-3-yl)methylamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 107234691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).