5-[(5-bromo-2-ethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one

C16H16BrN3O2 — CID 6501967

IUPAC5-[(5-bromo-2-ethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESCCOc1ccc(Br)cc1CNc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C16H16BrN3O2/c1-2-22-15-6-3-11(17)7-10(15)9-18-12-4-5-13-14(8-12)20-16(21)19-13/h3-8,18H,2,9H2,1H3,(H2,19,20,21)
InChIKeyUHFPPKITRSEDQS-UHFFFAOYSA-N
MW362.23 g/mol
LogP3.63
Rot. Bonds5

About 5-[(5-bromo-2-ethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one

5-[(5-bromo-2-ethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 6501967) has the molecular formula C16H16BrN3O2 and a molecular weight of 362.23 g/mol. Its IUPAC name is 5-[(5-bromo-2-ethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(5-bromo-2-ethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID6501967
Molecular FormulaC16H16BrN3O2
Molecular Weight362.23 g/mol
Exact Mass361.04
IUPAC Name5-[(5-bromo-2-ethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESCCOc1ccc(Br)cc1CNc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C16H16BrN3O2/c1-2-22-15-6-3-11(17)7-10(15)9-18-12-4-5-13-14(8-12)20-16(21)19-13/h3-8,18H,2,9H2,1H3,(H2,19,20,21)
InChIKeyUHFPPKITRSEDQS-UHFFFAOYSA-N
XLogP3.63
TPSA69.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 53.63
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

5-[(5-bromo-2-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 1227105
5-[(5-bromo-2-ethoxyphenyl)methylamino]benzimidazol-2-one
CID 73362843
5-[(4-ethoxy-3-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 17058888
5-[(5-bromo-2-ethoxyphenyl)methylamino]benzimidazol-2-one;hydrochloride
CID 73362842
5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 3157952
5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 17060006
N-[(5-bromo-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
CID 15943327
5-[(5-bromo-2-methoxyphenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43741525
2-[4-chloro-2-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide
CID 17057899
5-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 17060009
5-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 66542410
2-[2-chloro-6-ethoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide
CID 6501980

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-ethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(5-bromo-2-ethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one (CID 6501967) is 5-[(5-bromo-2-ethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(5-bromo-2-ethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(5-bromo-2-ethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one is CCOc1ccc(Br)cc1CNc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-[(5-bromo-2-ethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is UHFPPKITRSEDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2/c1-2-22-15-6-3-11(17)7-10(15)9-18-12-4-5-13-14(8-12)20-16(21)19-13/h3-8,18H,2,9H2,1H3,(H2,19,20,21).
What are the key properties of 5-[(5-bromo-2-ethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
5-[(5-bromo-2-ethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 362.23 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-ethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 6501967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).