2-[4-chloro-2-imino-3-(3-methoxypropyl)benzimidazol-1-yl]-1-(2,4-dichlorophenyl)ethanone

C19H18Cl3N3O2 — CID 58985934

IUPAC2-[4-chloro-2-imino-3-(3-methoxypropyl)benzimidazol-1-yl]-1-(2,4-dichlorophenyl)ethanone
SMILES[H]/N=c1\n(CC(=O)c2ccc(Cl)cc2Cl)c2cccc(Cl)c2n1CCCOC
InChIInChI=1S/C19H18Cl3N3O2/c1-27-9-3-8-24-18-14(21)4-2-5-16(18)25(19(24)23)11-17(26)13-7-6-12(20)10-15(13)22/h2,4-7,10,23H,3,8-9,11H2,1H3/b23-19-
InChIKeyGHKYRFVLMVTTEJ-NMWGTECJSA-N
MW426.73 g/mol
LogP4.80
Rot. Bonds7

About 2-[4-chloro-2-imino-3-(3-methoxypropyl)benzimidazol-1-yl]-1-(2,4-dichlorophenyl)ethanone

2-[4-chloro-2-imino-3-(3-methoxypropyl)benzimidazol-1-yl]-1-(2,4-dichlorophenyl)ethanone (PubChem CID 58985934) has the molecular formula C19H18Cl3N3O2 and a molecular weight of 426.73 g/mol. Its IUPAC name is 2-[4-chloro-2-imino-3-(3-methoxypropyl)benzimidazol-1-yl]-1-(2,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-chloro-2-imino-3-(3-methoxypropyl)benzimidazol-1-yl]-1-(2,4-dichlorophenyl)ethanone
PubChem CID58985934
Molecular FormulaC19H18Cl3N3O2
Molecular Weight426.73 g/mol
Exact Mass425.05
IUPAC Name2-[4-chloro-2-imino-3-(3-methoxypropyl)benzimidazol-1-yl]-1-(2,4-dichlorophenyl)ethanone
SMILES[H]/N=c1\n(CC(=O)c2ccc(Cl)cc2Cl)c2cccc(Cl)c2n1CCCOC
InChIInChI=1S/C19H18Cl3N3O2/c1-27-9-3-8-24-18-14(21)4-2-5-16(18)25(19(24)23)11-17(26)13-7-6-12(20)10-15(13)22/h2,4-7,10,23H,3,8-9,11H2,1H3/b23-19-
InChIKeyGHKYRFVLMVTTEJ-NMWGTECJSA-N
XLogP4.80
TPSA60.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.73
LogP ≤ 54.80
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-imino-3-(3-methoxypropyl)benzimidazol-1-yl]-1-(2,4-dichlorophenyl)ethanone?
The IUPAC name of 2-[4-chloro-2-imino-3-(3-methoxypropyl)benzimidazol-1-yl]-1-(2,4-dichlorophenyl)ethanone (CID 58985934) is 2-[4-chloro-2-imino-3-(3-methoxypropyl)benzimidazol-1-yl]-1-(2,4-dichlorophenyl)ethanone.
What is the SMILES notation for 2-[4-chloro-2-imino-3-(3-methoxypropyl)benzimidazol-1-yl]-1-(2,4-dichlorophenyl)ethanone?
The canonical SMILES for 2-[4-chloro-2-imino-3-(3-methoxypropyl)benzimidazol-1-yl]-1-(2,4-dichlorophenyl)ethanone is [H]/N=c1\n(CC(=O)c2ccc(Cl)cc2Cl)c2cccc(Cl)c2n1CCCOC.
What is the InChIKey of 2-[4-chloro-2-imino-3-(3-methoxypropyl)benzimidazol-1-yl]-1-(2,4-dichlorophenyl)ethanone?
The InChIKey is GHKYRFVLMVTTEJ-NMWGTECJSA-N. The full InChI is InChI=1S/C19H18Cl3N3O2/c1-27-9-3-8-24-18-14(21)4-2-5-16(18)25(19(24)23)11-17(26)13-7-6-12(20)10-15(13)22/h2,4-7,10,23H,3,8-9,11H2,1H3/b23-19-.
What are the key properties of 2-[4-chloro-2-imino-3-(3-methoxypropyl)benzimidazol-1-yl]-1-(2,4-dichlorophenyl)ethanone?
2-[4-chloro-2-imino-3-(3-methoxypropyl)benzimidazol-1-yl]-1-(2,4-dichlorophenyl)ethanone has a molecular weight of 426.73 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-imino-3-(3-methoxypropyl)benzimidazol-1-yl]-1-(2,4-dichlorophenyl)ethanone is sourced from PubChem (CID 58985934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).