1-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea

C23H25N3O6 — CID 24612629

IUPAC1-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea
SMILESCOc1ccc2cc(CNC(=O)NCCc3cc(OC)c(OC)cc3[N+](=O)[O-])ccc2c1
InChIInChI=1S/C23H25N3O6/c1-30-19-7-6-16-10-15(4-5-17(16)11-19)14-25-23(27)24-9-8-18-12-21(31-2)22(32-3)13-20(18)26(28)29/h4-7,10-13H,8-9,14H2,1-3H3,(H2,24,25,27)
InChIKeyOWHFMPXIYLSWAC-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.82
Rot. Bonds9

About 1-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea

1-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea (PubChem CID 24612629) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is 1-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea
PubChem CID24612629
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name1-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea
SMILESCOc1ccc2cc(CNC(=O)NCCc3cc(OC)c(OC)cc3[N+](=O)[O-])ccc2c1
InChIInChI=1S/C23H25N3O6/c1-30-19-7-6-16-10-15(4-5-17(16)11-19)14-25-23(27)24-9-8-18-12-21(31-2)22(32-3)13-20(18)26(28)29/h4-7,10-13H,8-9,14H2,1-3H3,(H2,24,25,27)
InChIKeyOWHFMPXIYLSWAC-UHFFFAOYSA-N
XLogP3.82
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
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

1-[(3,4-dimethoxyphenyl)methyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 41182139
1-(2-hydroxyethyl)-3-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 110894111
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(methoxymethyl)benzamide
CID 46421443
1-[(6-methoxynaphthalen-2-yl)methyl]-3-[2-(2-methylpyrazol-3-yl)ethyl]urea
CID 75478004
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 60543673
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide
CID 24622437
1-[2-(4-methoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 51290894
2-(2-chlorophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]acetamide
CID 24517004
1-[(4-chlorophenyl)methyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 46699791
2-(4-bromophenoxy)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
CID 24517031
4-ethoxy-5-methoxy-N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 26644252
3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
CID 119274215

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea?
The IUPAC name of 1-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea (CID 24612629) is 1-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea.
What is the SMILES notation for 1-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea?
The canonical SMILES for 1-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea is COc1ccc2cc(CNC(=O)NCCc3cc(OC)c(OC)cc3[N+](=O)[O-])ccc2c1.
What is the InChIKey of 1-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea?
The InChIKey is OWHFMPXIYLSWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-30-19-7-6-16-10-15(4-5-17(16)11-19)14-25-23(27)24-9-8-18-12-21(31-2)22(32-3)13-20(18)26(28)29/h4-7,10-13H,8-9,14H2,1-3H3,(H2,24,25,27).
What are the key properties of 1-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea?
1-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea has a molecular weight of 439.47 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea is sourced from PubChem (CID 24612629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).