5-[(4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one

C17H17N3O2 — CID 2215000

IUPAC5-[(4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESC=CCOc1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C17H17N3O2/c1-2-9-22-14-6-3-12(4-7-14)11-18-13-5-8-15-16(10-13)20-17(21)19-15/h2-8,10,18H,1,9,11H2,(H2,19,20,21)
InChIKeyIKVJOKUQMYGDOU-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.03
Rot. Bonds6

About 5-[(4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one

5-[(4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 2215000) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-[(4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID2215000
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name5-[(4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESC=CCOc1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C17H17N3O2/c1-2-9-22-14-6-3-12(4-7-14)11-18-13-5-8-15-16(10-13)20-17(21)19-15/h2-8,10,18H,1,9,11H2,(H2,19,20,21)
InChIKeyIKVJOKUQMYGDOU-UHFFFAOYSA-N
XLogP3.03
TPSA69.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Methoxybenzyl)-1H-benzimidazole-2-thiol
CID 703809
4-(2-Benzylamino-ethoxy)-1,3-dihydro-benzoimidazol-2-one
CID 9817253
5-({2-[(4-chlorobenzyl)oxy]benzyl}amino)-1,3-dihydro-2H-benzimidazol-2-one
CID 6501974
5-({4-[(2-chlorobenzyl)oxy]-3-methoxybenzyl}amino)-1,3-dihydro-2H-benzimidazol-2-one
CID 4384888
N-tert-butyl-2-[2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide
CID 655834
N-[(4-ethoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline
CID 755971
N-(4-ethoxybenzyl)-N'-phenylurea
CID 757706
ethyl 3-(4-methoxybenzyl)-2-oxo-2,3-dihydro-1H-1,3-benzimidazole-1-carboxylate
CID 1484101
5-{[2-(allyloxy)benzyl]amino}-1,3-dihydro-2H-benzimidazol-2-one
CID 2111513
(E)-3-(3-methoxyphenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
CID 2407329
N-(2,3-dihydrobenzo[b]furan-5-ylmethyl)-N'-phenylurea
CID 2742252
N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2-phenoxyacetamide
CID 2988430

Frequently Asked Questions

What is the IUPAC name of 5-[(4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one (CID 2215000) is 5-[(4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one is C=CCOc1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1.
What is the InChIKey of 5-[(4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is IKVJOKUQMYGDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-2-9-22-14-6-3-12(4-7-14)11-18-13-5-8-15-16(10-13)20-17(21)19-15/h2-8,10,18H,1,9,11H2,(H2,19,20,21).
What are the key properties of 5-[(4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
5-[(4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 295.34 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 2215000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).