N-[3-(benzimidazol-1-yl)propyl]-3-fluoro-5-methoxy-2-nitroaniline

C17H17FN4O3 — CID 133426218

IUPACN-[3-(benzimidazol-1-yl)propyl]-3-fluoro-5-methoxy-2-nitroaniline
SMILESCOc1cc(F)c([N+](=O)[O-])c(NCCCn2cnc3ccccc32)c1
InChIInChI=1S/C17H17FN4O3/c1-25-12-9-13(18)17(22(23)24)15(10-12)19-7-4-8-21-11-20-14-5-2-3-6-16(14)21/h2-3,5-6,9-11,19H,4,7-8H2,1H3
InChIKeyDDMFTKBREHWZFL-UHFFFAOYSA-N
MW344.35 g/mol
LogP3.59
Rot. Bonds7

About N-[3-(benzimidazol-1-yl)propyl]-3-fluoro-5-methoxy-2-nitroaniline

N-[3-(benzimidazol-1-yl)propyl]-3-fluoro-5-methoxy-2-nitroaniline (PubChem CID 133426218) has the molecular formula C17H17FN4O3 and a molecular weight of 344.35 g/mol. Its IUPAC name is N-[3-(benzimidazol-1-yl)propyl]-3-fluoro-5-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-[3-(benzimidazol-1-yl)propyl]-3-fluoro-5-methoxy-2-nitroaniline
PubChem CID133426218
Molecular FormulaC17H17FN4O3
Molecular Weight344.35 g/mol
Exact Mass344.13
IUPAC NameN-[3-(benzimidazol-1-yl)propyl]-3-fluoro-5-methoxy-2-nitroaniline
SMILESCOc1cc(F)c([N+](=O)[O-])c(NCCCn2cnc3ccccc32)c1
InChIInChI=1S/C17H17FN4O3/c1-25-12-9-13(18)17(22(23)24)15(10-12)19-7-4-8-21-11-20-14-5-2-3-6-16(14)21/h2-3,5-6,9-11,19H,4,7-8H2,1H3
InChIKeyDDMFTKBREHWZFL-UHFFFAOYSA-N
XLogP3.59
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(benzimidazol-1-yl)propyl]-4-methyl-2-nitroaniline
CID 133413692
1-[4-[3-(benzimidazol-1-yl)propylamino]-3-nitrophenyl]ethanone
CID 9026619
4-[3-(benzimidazol-1-yl)propylamino]-3-nitrobenzonitrile
CID 16562510
N-[3-(benzimidazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 51215395
2-[3-(benzimidazol-1-yl)propylamino]-5-chlorobenzonitrile
CID 86890516
N-[3-(benzimidazol-1-yl)propyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56575994
2-(benzimidazol-1-yl)-1-(2-fluoro-4-methoxyphenyl)ethanone
CID 103397259
N-[3-(benzimidazol-1-yl)propyl]-2,4-difluorobenzenesulfonamide
CID 51200722
3-fluoro-N-[2-(4-fluorophenyl)-2-methoxyethyl]-5-methoxy-2-nitroaniline
CID 133341378
3-(benzimidazol-1-yl)-N-(2-methoxyethyl)propan-1-amine
CID 60721061
N-[3-(benzimidazol-1-yl)propyl]-2,6-difluorobenzamide
CID 86912487
N-[2-(benzimidazol-1-yl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 71862770

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-3-fluoro-5-methoxy-2-nitroaniline?
The IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-3-fluoro-5-methoxy-2-nitroaniline (CID 133426218) is N-[3-(benzimidazol-1-yl)propyl]-3-fluoro-5-methoxy-2-nitroaniline.
What is the SMILES notation for N-[3-(benzimidazol-1-yl)propyl]-3-fluoro-5-methoxy-2-nitroaniline?
The canonical SMILES for N-[3-(benzimidazol-1-yl)propyl]-3-fluoro-5-methoxy-2-nitroaniline is COc1cc(F)c([N+](=O)[O-])c(NCCCn2cnc3ccccc32)c1.
What is the InChIKey of N-[3-(benzimidazol-1-yl)propyl]-3-fluoro-5-methoxy-2-nitroaniline?
The InChIKey is DDMFTKBREHWZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O3/c1-25-12-9-13(18)17(22(23)24)15(10-12)19-7-4-8-21-11-20-14-5-2-3-6-16(14)21/h2-3,5-6,9-11,19H,4,7-8H2,1H3.
What are the key properties of N-[3-(benzimidazol-1-yl)propyl]-3-fluoro-5-methoxy-2-nitroaniline?
N-[3-(benzimidazol-1-yl)propyl]-3-fluoro-5-methoxy-2-nitroaniline has a molecular weight of 344.35 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzimidazol-1-yl)propyl]-3-fluoro-5-methoxy-2-nitroaniline is sourced from PubChem (CID 133426218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).