2-[3-(2-methoxyethoxy)-4-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;hydrochloride

C22H22ClN3O4 — CID 18476254

IUPAC2-[3-(2-methoxyethoxy)-4-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;hydrochloride
SMILESCOCCOc1c(C2=NCCN2)cc2ccccc2c1-c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C22H21N3O4.ClH/c1-28-11-12-29-21-19(22-23-9-10-24-22)14-15-5-2-3-8-18(15)20(21)16-6-4-7-17(13-16)25(26)27;/h2-8,13-14H,9-12H2,1H3,(H,23,24);1H
InChIKeySKCMCVXEMUJZPN-UHFFFAOYSA-N
MW427.89 g/mol
LogP4.21
Rot. Bonds7

About 2-[3-(2-methoxyethoxy)-4-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;hydrochloride

2-[3-(2-methoxyethoxy)-4-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;hydrochloride (PubChem CID 18476254) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is 2-[3-(2-methoxyethoxy)-4-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;hydrochloride.

Molecular Properties

Compound Name2-[3-(2-methoxyethoxy)-4-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;hydrochloride
PubChem CID18476254
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name2-[3-(2-methoxyethoxy)-4-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;hydrochloride
SMILESCOCCOc1c(C2=NCCN2)cc2ccccc2c1-c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C22H21N3O4.ClH/c1-28-11-12-29-21-19(22-23-9-10-24-22)14-15-5-2-3-8-18(15)20(21)16-6-4-7-17(13-16)25(26)27;/h2-8,13-14H,9-12H2,1H3,(H,23,24);1H
InChIKeySKCMCVXEMUJZPN-UHFFFAOYSA-N
XLogP4.21
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.21
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

2-[3-butoxy-4-chloro-7-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole
CID 22083517
2-[4-[(3-nitrophenyl)methoxy]phenyl]-4,5-dihydro-1H-imidazole
CID 82251895
2-[7-(3-nitrophenyl)-2-benzofuran-1-yl]-4,5-dihydro-1H-imidazole
CID 57447537
2-[4-(3-nitrophenyl)-1-benzofuran-2-yl]-4,5-dihydro-1H-imidazole
CID 22083529
2-[4-chloro-3-(2-methoxyethoxy)-7-thiophen-3-ylnaphthalen-2-yl]-4,5-dihydro-1H-imidazole
CID 10126516
2-[(1S)-1-[2-(3-nitrophenyl)phenoxy]ethyl]-4,5-dihydro-1H-imidazole;oxalic acid
CID 16757183
2-(4,5-dihydro-1H-imidazol-2-yl)naphthalene-1-carboxylic acid
CID 70504113
2-(2-nitrophenyl)-4,5-dihydro-1H-imidazole
CID 10877953
3-O-(2-methoxyethyl) 5-O-(3-phenylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 139592469
2-[4-(2-methoxy-3-nitrophenyl)phenyl]-4,5-dihydro-1H-imidazole
CID 59615691
2-[3-methoxy-2-(2-nitrophenoxy)phenyl]-4,5-dihydro-1H-imidazole
CID 82239924
2-(4-naphthalen-1-ylphenyl)-4,5-dihydro-1H-imidazole
CID 10221130

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyethoxy)-4-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;hydrochloride?
The IUPAC name of 2-[3-(2-methoxyethoxy)-4-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;hydrochloride (CID 18476254) is 2-[3-(2-methoxyethoxy)-4-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;hydrochloride.
What is the SMILES notation for 2-[3-(2-methoxyethoxy)-4-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;hydrochloride?
The canonical SMILES for 2-[3-(2-methoxyethoxy)-4-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;hydrochloride is COCCOc1c(C2=NCCN2)cc2ccccc2c1-c1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of 2-[3-(2-methoxyethoxy)-4-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;hydrochloride?
The InChIKey is SKCMCVXEMUJZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4.ClH/c1-28-11-12-29-21-19(22-23-9-10-24-22)14-15-5-2-3-8-18(15)20(21)16-6-4-7-17(13-16)25(26)27;/h2-8,13-14H,9-12H2,1H3,(H,23,24);1H.
What are the key properties of 2-[3-(2-methoxyethoxy)-4-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;hydrochloride?
2-[3-(2-methoxyethoxy)-4-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;hydrochloride has a molecular weight of 427.89 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyethoxy)-4-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;hydrochloride is sourced from PubChem (CID 18476254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).