N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-methyl-3-nitrobenzamide

C19H18N4O4 — CID 47045463

IUPACN-[3-(2-imidazol-1-ylethoxy)phenyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2cccc(OCCn3ccnc3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N4O4/c1-14-5-6-15(11-18(14)23(25)26)19(24)21-16-3-2-4-17(12-16)27-10-9-22-8-7-20-13-22/h2-8,11-13H,9-10H2,1H3,(H,21,24)
InChIKeyMNDKGJCRFBWLJK-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.43
Rot. Bonds7

About N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-methyl-3-nitrobenzamide

N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-methyl-3-nitrobenzamide (PubChem CID 47045463) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(2-imidazol-1-ylethoxy)phenyl]-4-methyl-3-nitrobenzamide
PubChem CID47045463
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC NameN-[3-(2-imidazol-1-ylethoxy)phenyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2cccc(OCCn3ccnc3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N4O4/c1-14-5-6-15(11-18(14)23(25)26)19(24)21-16-3-2-4-17(12-16)27-10-9-22-8-7-20-13-22/h2-8,11-13H,9-10H2,1H3,(H,21,24)
InChIKeyMNDKGJCRFBWLJK-UHFFFAOYSA-N
XLogP3.43
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.43
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

N-[3-(2-imidazol-1-ylethoxy)phenyl]-2-methoxybenzamide
CID 47045466
N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11295089
4-tert-butyl-N-[3-[3-(2-imidazol-1-ylethoxy)anilino]-3-oxopropyl]benzamide
CID 166187077
N-(4-fluoro-3-nitrophenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 55984370
(1R)-2,2-dichloro-N-[3-(2-imidazol-1-ylethoxy)phenyl]-1-methylcyclopropane-1-carboxamide
CID 94613242
N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide
CID 844839
N-[3-(hydroxymethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 60629918
N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3-nitrobenzamide
CID 7593622
methyl 2-[2-[[3-(2-imidazol-1-ylethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoate
CID 167881794
N-(3-iodophenyl)-4-methyl-3-nitrobenzamide
CID 18076816
4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-nitrobenzamide
CID 39035457
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-4-methyl-3-nitrobenzamide
CID 26774419

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-methyl-3-nitrobenzamide (CID 47045463) is N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)Nc2cccc(OCCn3ccnc3)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-methyl-3-nitrobenzamide?
The InChIKey is MNDKGJCRFBWLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-14-5-6-15(11-18(14)23(25)26)19(24)21-16-3-2-4-17(12-16)27-10-9-22-8-7-20-13-22/h2-8,11-13H,9-10H2,1H3,(H,21,24).
What are the key properties of N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-methyl-3-nitrobenzamide?
N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-methyl-3-nitrobenzamide has a molecular weight of 366.38 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 47045463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).