2-(2-imino-3-propylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone

C18H18N4O3 — CID 745106

IUPAC2-(2-imino-3-propylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone
SMILES[H]/N=c1\n(CCC)c2ccccc2n1CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N4O3/c1-2-11-20-15-5-3-4-6-16(15)21(18(20)19)12-17(23)13-7-9-14(10-8-13)22(24)25/h3-10,19H,2,11-12H2,1H3/b19-18+
InChIKeyCFYISDJTPDWXDI-VHEBQXMUSA-N
MW338.37 g/mol
LogP3.12
Rot. Bonds6

About 2-(2-imino-3-propylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone

2-(2-imino-3-propylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone (PubChem CID 745106) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 2-(2-imino-3-propylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(2-imino-3-propylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone
PubChem CID745106
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name2-(2-imino-3-propylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone
SMILES[H]/N=c1\n(CCC)c2ccccc2n1CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N4O3/c1-2-11-20-15-5-3-4-6-16(15)21(18(20)19)12-17(23)13-7-9-14(10-8-13)22(24)25/h3-10,19H,2,11-12H2,1H3/b19-18+
InChIKeyCFYISDJTPDWXDI-VHEBQXMUSA-N
XLogP3.12
TPSA93.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(4-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide
CID 15944760
2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone bromide
CID 53347415
1-(3,5-difluorophenyl)-2-(2-imino-3-propylbenzimidazol-1-yl)ethanone
CID 118052875
2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(4-nitrothiophen-2-yl)ethanone
CID 3778284
2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone bromide
CID 53352017
methyl 2-[4-[2-(3-hexadecyl-2-iminobenzimidazol-1-yl)acetyl]phenoxy]acetate
CID 3254270
2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-1-(4-methylphenyl)ethanone
CID 1125264
N-[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl]-N-methylacetamide;hydrobromide
CID 157482522
1-(2-imino-3-propylbenzimidazol-1-yl)propan-2-ol
CID 3123773
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-heptyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide
CID 44889171
2-(2-imino-3-methylbenzimidazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone
CID 58986215
2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone
CID 23932157

Frequently Asked Questions

What is the IUPAC name of 2-(2-imino-3-propylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-(2-imino-3-propylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone (CID 745106) is 2-(2-imino-3-propylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-(2-imino-3-propylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-(2-imino-3-propylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone is [H]/N=c1\n(CCC)c2ccccc2n1CC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(2-imino-3-propylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone?
The InChIKey is CFYISDJTPDWXDI-VHEBQXMUSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-2-11-20-15-5-3-4-6-16(15)21(18(20)19)12-17(23)13-7-9-14(10-8-13)22(24)25/h3-10,19H,2,11-12H2,1H3/b19-18+.
What are the key properties of 2-(2-imino-3-propylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone?
2-(2-imino-3-propylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone has a molecular weight of 338.37 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imino-3-propylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 745106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).