5-[1-(2,5-dibromoanilino)ethyl]-1,3-dihydrobenzimidazol-2-one

C15H13Br2N3O — CID 43736606

IUPAC5-[1-(2,5-dibromoanilino)ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCC(Nc1cc(Br)ccc1Br)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C15H13Br2N3O/c1-8(18-13-7-10(16)3-4-11(13)17)9-2-5-12-14(6-9)20-15(21)19-12/h2-8,18H,1H3,(H2,19,20,21)
InChIKeyLAJCQYGWKMXAFT-UHFFFAOYSA-N
MW411.10 g/mol
LogP4.55
Rot. Bonds3

About 5-[1-(2,5-dibromoanilino)ethyl]-1,3-dihydrobenzimidazol-2-one

5-[1-(2,5-dibromoanilino)ethyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 43736606) has the molecular formula C15H13Br2N3O and a molecular weight of 411.10 g/mol. Its IUPAC name is 5-[1-(2,5-dibromoanilino)ethyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[1-(2,5-dibromoanilino)ethyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID43736606
Molecular FormulaC15H13Br2N3O
Molecular Weight411.10 g/mol
Exact Mass408.94
IUPAC Name5-[1-(2,5-dibromoanilino)ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCC(Nc1cc(Br)ccc1Br)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C15H13Br2N3O/c1-8(18-13-7-10(16)3-4-11(13)17)9-2-5-12-14(6-9)20-15(21)19-12/h2-8,18H,1H3,(H2,19,20,21)
InChIKeyLAJCQYGWKMXAFT-UHFFFAOYSA-N
XLogP4.55
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.10
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dibromo-N-[1-(3,4-dichlorophenyl)ethyl]aniline
CID 43736741
5-[1-(2,5-dibromoanilino)ethyl]benzene-1,3-diol
CID 107705827
5-[1-(4-fluoroanilino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43201319
5-[1-(propan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43200626
5-[1-(4-iodoanilino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43124298
2,5-dibromo-N-[1-(4-methoxyphenyl)ethyl]aniline
CID 43736803
2,5-dibromo-N-[1-(4-ethylphenyl)ethyl]aniline
CID 43736754
2,5-dibromo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]aniline
CID 63446241
2,5-dibromo-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
CID 43736715
5-[1-(pentan-3-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43204325
5-[1-(3-chloroanilino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43201238
5-[amino-(4-bromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 43186832

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,5-dibromoanilino)ethyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[1-(2,5-dibromoanilino)ethyl]-1,3-dihydrobenzimidazol-2-one (CID 43736606) is 5-[1-(2,5-dibromoanilino)ethyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[1-(2,5-dibromoanilino)ethyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[1-(2,5-dibromoanilino)ethyl]-1,3-dihydrobenzimidazol-2-one is CC(Nc1cc(Br)ccc1Br)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-[1-(2,5-dibromoanilino)ethyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is LAJCQYGWKMXAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2N3O/c1-8(18-13-7-10(16)3-4-11(13)17)9-2-5-12-14(6-9)20-15(21)19-12/h2-8,18H,1H3,(H2,19,20,21).
What are the key properties of 5-[1-(2,5-dibromoanilino)ethyl]-1,3-dihydrobenzimidazol-2-one?
5-[1-(2,5-dibromoanilino)ethyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 411.10 g/mol, XLogP of 4.55, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,5-dibromoanilino)ethyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 43736606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).