1-(2,4,5-trimethylphenyl)ethyl N-[[1-(4,5-dimethyl-2-nitrophenyl)ethoxycarbonylamino]methyl]carbamate

C24H31N3O6 — CID 18739839

IUPAC1-(2,4,5-trimethylphenyl)ethyl N-[[1-(4,5-dimethyl-2-nitrophenyl)ethoxycarbonylamino]methyl]carbamate
SMILESCc1cc(C)c(C(C)OC(=O)NCNC(=O)OC(C)c2cc(C)c(C)cc2[N+](=O)[O-])cc1C
InChIInChI=1S/C24H31N3O6/c1-13-8-17(5)20(9-14(13)2)18(6)32-23(28)25-12-26-24(29)33-19(7)21-10-15(3)16(4)11-22(21)27(30)31/h8-11,18-19H,12H2,1-7H3,(H,25,28)(H,26,29)
InChIKeyWXVJBWVJQKCEQB-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.37
Rot. Bonds7

About 1-(2,4,5-trimethylphenyl)ethyl N-[[1-(4,5-dimethyl-2-nitrophenyl)ethoxycarbonylamino]methyl]carbamate

1-(2,4,5-trimethylphenyl)ethyl N-[[1-(4,5-dimethyl-2-nitrophenyl)ethoxycarbonylamino]methyl]carbamate (PubChem CID 18739839) has the molecular formula C24H31N3O6 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-(2,4,5-trimethylphenyl)ethyl N-[[1-(4,5-dimethyl-2-nitrophenyl)ethoxycarbonylamino]methyl]carbamate.

Molecular Properties

Compound Name1-(2,4,5-trimethylphenyl)ethyl N-[[1-(4,5-dimethyl-2-nitrophenyl)ethoxycarbonylamino]methyl]carbamate
PubChem CID18739839
Molecular FormulaC24H31N3O6
Molecular Weight457.53 g/mol
Exact Mass457.22
IUPAC Name1-(2,4,5-trimethylphenyl)ethyl N-[[1-(4,5-dimethyl-2-nitrophenyl)ethoxycarbonylamino]methyl]carbamate
SMILESCc1cc(C)c(C(C)OC(=O)NCNC(=O)OC(C)c2cc(C)c(C)cc2[N+](=O)[O-])cc1C
InChIInChI=1S/C24H31N3O6/c1-13-8-17(5)20(9-14(13)2)18(6)32-23(28)25-12-26-24(29)33-19(7)21-10-15(3)16(4)11-22(21)27(30)31/h8-11,18-19H,12H2,1-7H3,(H,25,28)(H,26,29)
InChIKeyWXVJBWVJQKCEQB-UHFFFAOYSA-N
XLogP5.37
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4,5-trimethylphenyl)ethyl N-[[1-(4,5-dimethyl-2-nitrophenyl)ethoxycarbonylamino]methyl]carbamate?
The IUPAC name of 1-(2,4,5-trimethylphenyl)ethyl N-[[1-(4,5-dimethyl-2-nitrophenyl)ethoxycarbonylamino]methyl]carbamate (CID 18739839) is 1-(2,4,5-trimethylphenyl)ethyl N-[[1-(4,5-dimethyl-2-nitrophenyl)ethoxycarbonylamino]methyl]carbamate.
What is the SMILES notation for 1-(2,4,5-trimethylphenyl)ethyl N-[[1-(4,5-dimethyl-2-nitrophenyl)ethoxycarbonylamino]methyl]carbamate?
The canonical SMILES for 1-(2,4,5-trimethylphenyl)ethyl N-[[1-(4,5-dimethyl-2-nitrophenyl)ethoxycarbonylamino]methyl]carbamate is Cc1cc(C)c(C(C)OC(=O)NCNC(=O)OC(C)c2cc(C)c(C)cc2[N+](=O)[O-])cc1C.
What is the InChIKey of 1-(2,4,5-trimethylphenyl)ethyl N-[[1-(4,5-dimethyl-2-nitrophenyl)ethoxycarbonylamino]methyl]carbamate?
The InChIKey is WXVJBWVJQKCEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6/c1-13-8-17(5)20(9-14(13)2)18(6)32-23(28)25-12-26-24(29)33-19(7)21-10-15(3)16(4)11-22(21)27(30)31/h8-11,18-19H,12H2,1-7H3,(H,25,28)(H,26,29).
What are the key properties of 1-(2,4,5-trimethylphenyl)ethyl N-[[1-(4,5-dimethyl-2-nitrophenyl)ethoxycarbonylamino]methyl]carbamate?
1-(2,4,5-trimethylphenyl)ethyl N-[[1-(4,5-dimethyl-2-nitrophenyl)ethoxycarbonylamino]methyl]carbamate has a molecular weight of 457.53 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,5-trimethylphenyl)ethyl N-[[1-(4,5-dimethyl-2-nitrophenyl)ethoxycarbonylamino]methyl]carbamate is sourced from PubChem (CID 18739839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).