2-[di(propan-2-yl)amino]ethyl 1-(2,4-dinitrophenyl)cyclobutane-1-carboxylate

C19H27N3O6 — CID 23294906

IUPAC2-[di(propan-2-yl)amino]ethyl 1-(2,4-dinitrophenyl)cyclobutane-1-carboxylate
SMILESCC(C)N(CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCC1)C(C)C
InChIInChI=1S/C19H27N3O6/c1-13(2)20(14(3)4)10-11-28-18(23)19(8-5-9-19)16-7-6-15(21(24)25)12-17(16)22(26)27/h6-7,12-14H,5,8-11H2,1-4H3
InChIKeyICGZDOITAJNNOH-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.59
Rot. Bonds9

About 2-[di(propan-2-yl)amino]ethyl 1-(2,4-dinitrophenyl)cyclobutane-1-carboxylate

2-[di(propan-2-yl)amino]ethyl 1-(2,4-dinitrophenyl)cyclobutane-1-carboxylate (PubChem CID 23294906) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[di(propan-2-yl)amino]ethyl 1-(2,4-dinitrophenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Name2-[di(propan-2-yl)amino]ethyl 1-(2,4-dinitrophenyl)cyclobutane-1-carboxylate
PubChem CID23294906
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Name2-[di(propan-2-yl)amino]ethyl 1-(2,4-dinitrophenyl)cyclobutane-1-carboxylate
SMILESCC(C)N(CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCC1)C(C)C
InChIInChI=1S/C19H27N3O6/c1-13(2)20(14(3)4)10-11-28-18(23)19(8-5-9-19)16-7-6-15(21(24)25)12-17(16)22(26)27/h6-7,12-14H,5,8-11H2,1-4H3
InChIKeyICGZDOITAJNNOH-UHFFFAOYSA-N
XLogP3.59
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[di(propan-2-yl)amino]ethyl 1-(2,4-dinitrophenyl)cyclobutane-1-carboxylate?
The IUPAC name of 2-[di(propan-2-yl)amino]ethyl 1-(2,4-dinitrophenyl)cyclobutane-1-carboxylate (CID 23294906) is 2-[di(propan-2-yl)amino]ethyl 1-(2,4-dinitrophenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for 2-[di(propan-2-yl)amino]ethyl 1-(2,4-dinitrophenyl)cyclobutane-1-carboxylate?
The canonical SMILES for 2-[di(propan-2-yl)amino]ethyl 1-(2,4-dinitrophenyl)cyclobutane-1-carboxylate is CC(C)N(CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCC1)C(C)C.
What is the InChIKey of 2-[di(propan-2-yl)amino]ethyl 1-(2,4-dinitrophenyl)cyclobutane-1-carboxylate?
The InChIKey is ICGZDOITAJNNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-13(2)20(14(3)4)10-11-28-18(23)19(8-5-9-19)16-7-6-15(21(24)25)12-17(16)22(26)27/h6-7,12-14H,5,8-11H2,1-4H3.
What are the key properties of 2-[di(propan-2-yl)amino]ethyl 1-(2,4-dinitrophenyl)cyclobutane-1-carboxylate?
2-[di(propan-2-yl)amino]ethyl 1-(2,4-dinitrophenyl)cyclobutane-1-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(propan-2-yl)amino]ethyl 1-(2,4-dinitrophenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 23294906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).