methyl 3-[methyl-[2-(4-methylphenoxy)ethyl]carbamoyl]-5-nitrobenzoate

C19H20N2O6 — CID 27447823

IUPACmethyl 3-[methyl-[2-(4-methylphenoxy)ethyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N(C)CCOc2ccc(C)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O6/c1-13-4-6-17(7-5-13)27-9-8-20(2)18(22)14-10-15(19(23)26-3)12-16(11-14)21(24)25/h4-7,10-12H,8-9H2,1-3H3
InChIKeyRPWHFUBZWLUHHK-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.84
Rot. Bonds7

About methyl 3-[methyl-[2-(4-methylphenoxy)ethyl]carbamoyl]-5-nitrobenzoate

methyl 3-[methyl-[2-(4-methylphenoxy)ethyl]carbamoyl]-5-nitrobenzoate (PubChem CID 27447823) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is methyl 3-[methyl-[2-(4-methylphenoxy)ethyl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[methyl-[2-(4-methylphenoxy)ethyl]carbamoyl]-5-nitrobenzoate
PubChem CID27447823
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Namemethyl 3-[methyl-[2-(4-methylphenoxy)ethyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N(C)CCOc2ccc(C)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O6/c1-13-4-6-17(7-5-13)27-9-8-20(2)18(22)14-10-15(19(23)26-3)12-16(11-14)21(24)25/h4-7,10-12H,8-9H2,1-3H3
InChIKeyRPWHFUBZWLUHHK-UHFFFAOYSA-N
XLogP2.84
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
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-methyl-4-(methylamino)-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide
CID 26994779
N-methyl-N-[2-(4-methylphenoxy)ethyl]-5-(4-nitrophenyl)furan-2-carboxamide
CID 18119275
4,5-dimethoxy-N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzamide
CID 31641398
methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate
CID 1279660
N-methyl-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 60676178
4-(cyclopropylamino)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide
CID 26994620
N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide;methane
CID 158645536
methyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
CID 26555341
4-iodo-N-methyl-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 60676165
3-O-[2-(4-methoxyphenyl)ethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2662406
ethyl 3-[2-(4-ethoxyphenoxy)ethylcarbamoyl]-5-nitrobenzoate
CID 9022612
ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate
CID 9438488

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-[2-(4-methylphenoxy)ethyl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[methyl-[2-(4-methylphenoxy)ethyl]carbamoyl]-5-nitrobenzoate (CID 27447823) is methyl 3-[methyl-[2-(4-methylphenoxy)ethyl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[methyl-[2-(4-methylphenoxy)ethyl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[methyl-[2-(4-methylphenoxy)ethyl]carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)N(C)CCOc2ccc(C)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[methyl-[2-(4-methylphenoxy)ethyl]carbamoyl]-5-nitrobenzoate?
The InChIKey is RPWHFUBZWLUHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-13-4-6-17(7-5-13)27-9-8-20(2)18(22)14-10-15(19(23)26-3)12-16(11-14)21(24)25/h4-7,10-12H,8-9H2,1-3H3.
What are the key properties of methyl 3-[methyl-[2-(4-methylphenoxy)ethyl]carbamoyl]-5-nitrobenzoate?
methyl 3-[methyl-[2-(4-methylphenoxy)ethyl]carbamoyl]-5-nitrobenzoate has a molecular weight of 372.38 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[2-(4-methylphenoxy)ethyl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 27447823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).