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

C18H19N3O3 — CID 3157951

IUPAC5-[(3-methoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESC=CCOc1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1OC
InChIInChI=1S/C18H19N3O3/c1-3-8-24-16-7-4-12(9-17(16)23-2)11-19-13-5-6-14-15(10-13)21-18(22)20-14/h3-7,9-10,19H,1,8,11H2,2H3,(H2,20,21,22)
InChIKeyBEUXBRNVYUCXHM-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.04
Rot. Bonds7

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

5-[(3-methoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 3157951) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(3-methoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID3157951
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name5-[(3-methoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESC=CCOc1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1OC
InChIInChI=1S/C18H19N3O3/c1-3-8-24-16-7-4-12(9-17(16)23-2)11-19-13-5-6-14-15(10-13)21-18(22)20-14/h3-7,9-10,19H,1,8,11H2,2H3,(H2,20,21,22)
InChIKeyBEUXBRNVYUCXHM-UHFFFAOYSA-N
XLogP3.04
TPSA79.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-(3,4-Diethoxyphenyl)ethyl]-3-(2-methylphenyl)urea
CID 934870
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
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
(E)-3-(3-methoxyphenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
CID 2407329
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-phenylurea
CID 3342378
1-[2-(3,4-Diethoxyphenyl)ethyl]-3-(4-fluorophenyl)urea
CID 729222
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(4-ethoxyphenyl)urea
CID 2215009
5-({4-[(4-fluorobenzyl)oxy]-3-methoxybenzyl}amino)-1,3-dihydro-2H-benzimidazol-2-one
CID 6485987
5-({4-[(2-fluorobenzyl)oxy]-3-methoxybenzyl}amino)-1,3-dihydro-2H-benzimidazol-2-one
CID 6485988
5-({2-[(4-fluorobenzyl)oxy]-3-methoxybenzyl}amino)-1,3-dihydro-2H-benzimidazol-2-one
CID 6485990

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one (CID 3157951) is 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one is C=CCOc1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1OC.
What is the InChIKey of 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is BEUXBRNVYUCXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-3-8-24-16-7-4-12(9-17(16)23-2)11-19-13-5-6-14-15(10-13)21-18(22)20-14/h3-7,9-10,19H,1,8,11H2,2H3,(H2,20,21,22).
What are the key properties of 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
5-[(3-methoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 325.37 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 3157951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).