1-(4-bromophenyl)-2-[2-(3-hydroxypropylimino)-3-methylbenzimidazol-1-yl]ethanone

C19H20BrN3O2 — CID 58986051

IUPAC1-(4-bromophenyl)-2-[2-(3-hydroxypropylimino)-3-methylbenzimidazol-1-yl]ethanone
SMILESCn1/c(=N\CCCO)n(CC(=O)c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C19H20BrN3O2/c1-22-16-5-2-3-6-17(16)23(19(22)21-11-4-12-24)13-18(25)14-7-9-15(20)10-8-14/h2-3,5-10,24H,4,11-13H2,1H3/b21-19+
InChIKeySNCLBXPVYSTVEC-XUTLUUPISA-N
MW402.29 g/mol
LogP2.91
Rot. Bonds6

About 1-(4-bromophenyl)-2-[2-(3-hydroxypropylimino)-3-methylbenzimidazol-1-yl]ethanone

1-(4-bromophenyl)-2-[2-(3-hydroxypropylimino)-3-methylbenzimidazol-1-yl]ethanone (PubChem CID 58986051) has the molecular formula C19H20BrN3O2 and a molecular weight of 402.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[2-(3-hydroxypropylimino)-3-methylbenzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[2-(3-hydroxypropylimino)-3-methylbenzimidazol-1-yl]ethanone
PubChem CID58986051
Molecular FormulaC19H20BrN3O2
Molecular Weight402.29 g/mol
Exact Mass401.07
IUPAC Name1-(4-bromophenyl)-2-[2-(3-hydroxypropylimino)-3-methylbenzimidazol-1-yl]ethanone
SMILESCn1/c(=N\CCCO)n(CC(=O)c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C19H20BrN3O2/c1-22-16-5-2-3-6-17(16)23(19(22)21-11-4-12-24)13-18(25)14-7-9-15(20)10-8-14/h2-3,5-10,24H,4,11-13H2,1H3/b21-19+
InChIKeySNCLBXPVYSTVEC-XUTLUUPISA-N
XLogP2.91
TPSA59.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Imino-3-methyl-2,3-dihydro-benzoimidazol-1-yl)-1-phenyl-ethanone
CID 2852336
1-(4-Bromophenyl)-2-(2-imino-3-methyl-2,3-dihydro-1H-benzimidazol-1-yl)ethanone
CID 594995
1-(4-Bromophenyl)-2-[2-(2-methoxyethylimino)-3-methylbenzimidazol-1-yl]ethanone
CID 17754836
2-(3-amino-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)-1-(4-bromophenyl)ethanone hydrobromide
CID 2849640
1-(4-Bromo-phenyl)-2-(2,3-dihydro-benzo[d]imidazo[1,2-a]imidazol-9-yl)-ethanone
CID 6603329
1-(4-Bromophenyl)-2-(3,4-diethyl-2-iminobenzimidazol-1-yl)ethanone
CID 49830847
2-(3-allyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)-1-(4-bromophenyl)ethanone
CID 1340477
1-(4-bromophenyl)-2-(2-imino-3-methyl-2,3-dihydro-1H-benzo[d]imidazol-1-yl)ethanone hydrobromide
CID 2851497
1-(3-bromophenyl)-2-(3,4-dihydropyrimido[1,2-a]benzimidazol-10(2H)-yl)ethanone hydrobromide
CID 2910005
1-(4-Bromophenyl)-4-(2-imino-3-methylbenzimidazol-1-yl)butan-1-one
CID 44454934
2-(3-Benzyl-2-iminobenzimidazol-1-yl)-1-(4-bromophenyl)ethanone bromide
CID 53313093
1-(4-Bromophenyl)-2-(1,2-dihydroimidazo[1,2-a]benzimidazol-4-yl)ethanone
CID 646191

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[2-(3-hydroxypropylimino)-3-methylbenzimidazol-1-yl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[2-(3-hydroxypropylimino)-3-methylbenzimidazol-1-yl]ethanone (CID 58986051) is 1-(4-bromophenyl)-2-[2-(3-hydroxypropylimino)-3-methylbenzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[2-(3-hydroxypropylimino)-3-methylbenzimidazol-1-yl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[2-(3-hydroxypropylimino)-3-methylbenzimidazol-1-yl]ethanone is Cn1/c(=N\CCCO)n(CC(=O)c2ccc(Br)cc2)c2ccccc21.
What is the InChIKey of 1-(4-bromophenyl)-2-[2-(3-hydroxypropylimino)-3-methylbenzimidazol-1-yl]ethanone?
The InChIKey is SNCLBXPVYSTVEC-XUTLUUPISA-N. The full InChI is InChI=1S/C19H20BrN3O2/c1-22-16-5-2-3-6-17(16)23(19(22)21-11-4-12-24)13-18(25)14-7-9-15(20)10-8-14/h2-3,5-10,24H,4,11-13H2,1H3/b21-19+.
What are the key properties of 1-(4-bromophenyl)-2-[2-(3-hydroxypropylimino)-3-methylbenzimidazol-1-yl]ethanone?
1-(4-bromophenyl)-2-[2-(3-hydroxypropylimino)-3-methylbenzimidazol-1-yl]ethanone has a molecular weight of 402.29 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[2-(3-hydroxypropylimino)-3-methylbenzimidazol-1-yl]ethanone is sourced from PubChem (CID 58986051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).