3-methyl-6-(3-phenylpropoxy)-1H-benzimidazol-2-one

C17H18N2O2 — CID 155516905

IUPAC3-methyl-6-(3-phenylpropoxy)-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cc(OCCCc3ccccc3)ccc21
InChIInChI=1S/C17H18N2O2/c1-19-16-10-9-14(12-15(16)18-17(19)20)21-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,18,20)
InChIKeyABAWXZIBGKSDBI-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.88
Rot. Bonds5

About 3-methyl-6-(3-phenylpropoxy)-1H-benzimidazol-2-one

3-methyl-6-(3-phenylpropoxy)-1H-benzimidazol-2-one (PubChem CID 155516905) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-methyl-6-(3-phenylpropoxy)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-methyl-6-(3-phenylpropoxy)-1H-benzimidazol-2-one
PubChem CID155516905
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name3-methyl-6-(3-phenylpropoxy)-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cc(OCCCc3ccccc3)ccc21
InChIInChI=1S/C17H18N2O2/c1-19-16-10-9-14(12-15(16)18-17(19)20)21-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,18,20)
InChIKeyABAWXZIBGKSDBI-UHFFFAOYSA-N
XLogP2.88
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

AAE-M-PBP-amine
CID 24763223
4-(2-Benzylamino-ethoxy)-1,3-dihydro-benzoimidazol-2-one
CID 9817253
1-[(R)-1-(2,3-Dihydro-benzofuran-4-yl)-pyrrolidin-3-yl]-3-ethyl-urea
CID 10468642
1-[(S)-1-(2,3-Dihydro-benzofuran-4-yl)-pyrrolidin-3-yl]-3-methyl-urea
CID 44358274
5-ethoxy-1-methyl-1H-benzimidazole-2-thiol
CID 760266
Benzimidazolone scaffold, 8g
CID 42618259
(S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpropan-2-ylamino)propoxy)-1H-benzo[d]imidazol-2(3H)-one
CID 44583033
5-{[2-(allyloxy)benzyl]amino}-1,3-dihydro-2H-benzimidazol-2-one
CID 2111513
5-{[4-(allyloxy)benzyl]amino}-1,3-dihydro-2H-benzimidazol-2-one
CID 2215000
N-benzyl-N-(2-cyanoethyl)-N'-(2,3-dihydro-1-benzofuran-5-yl)urea
CID 2812719
1-(3-phenoxypropyl)-1,3-dihydro-2H-benzimidazol-2-one
CID 649414
N-(4-methoxyphenyl)-1-indolinecarboxamide
CID 894713

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(3-phenylpropoxy)-1H-benzimidazol-2-one?
The IUPAC name of 3-methyl-6-(3-phenylpropoxy)-1H-benzimidazol-2-one (CID 155516905) is 3-methyl-6-(3-phenylpropoxy)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-methyl-6-(3-phenylpropoxy)-1H-benzimidazol-2-one?
The canonical SMILES for 3-methyl-6-(3-phenylpropoxy)-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2cc(OCCCc3ccccc3)ccc21.
What is the InChIKey of 3-methyl-6-(3-phenylpropoxy)-1H-benzimidazol-2-one?
The InChIKey is ABAWXZIBGKSDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-19-16-10-9-14(12-15(16)18-17(19)20)21-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,18,20).
What are the key properties of 3-methyl-6-(3-phenylpropoxy)-1H-benzimidazol-2-one?
3-methyl-6-(3-phenylpropoxy)-1H-benzimidazol-2-one has a molecular weight of 282.34 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(3-phenylpropoxy)-1H-benzimidazol-2-one is sourced from PubChem (CID 155516905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).