1-(N-ethylanilino)ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate

C25H35NO3 — CID 21420364

IUPAC1-(N-ethylanilino)ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate
SMILESCCN(c1ccccc1)C(C)OC(=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C25H35NO3/c1-8-26(21-12-10-9-11-13-21)19(2)28-23(27)29-22-16-14-20(15-17-22)25(6,7)18-24(3,4)5/h9-17,19H,8,18H2,1-7H3
InChIKeyROPPHHRBHJSDQC-UHFFFAOYSA-N
MW397.56 g/mol
LogP6.79
Rot. Bonds7

About 1-(N-ethylanilino)ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate

1-(N-ethylanilino)ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate (PubChem CID 21420364) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is 1-(N-ethylanilino)ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate.

Molecular Properties

Compound Name1-(N-ethylanilino)ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate
PubChem CID21420364
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name1-(N-ethylanilino)ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate
SMILESCCN(c1ccccc1)C(C)OC(=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C25H35NO3/c1-8-26(21-12-10-9-11-13-21)19(2)28-23(27)29-22-16-14-20(15-17-22)25(6,7)18-24(3,4)5/h9-17,19H,8,18H2,1-7H3
InChIKeyROPPHHRBHJSDQC-UHFFFAOYSA-N
XLogP6.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(N-ethylanilino)ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate?
The IUPAC name of 1-(N-ethylanilino)ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate (CID 21420364) is 1-(N-ethylanilino)ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate.
What is the SMILES notation for 1-(N-ethylanilino)ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate?
The canonical SMILES for 1-(N-ethylanilino)ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate is CCN(c1ccccc1)C(C)OC(=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1.
What is the InChIKey of 1-(N-ethylanilino)ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate?
The InChIKey is ROPPHHRBHJSDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3/c1-8-26(21-12-10-9-11-13-21)19(2)28-23(27)29-22-16-14-20(15-17-22)25(6,7)18-24(3,4)5/h9-17,19H,8,18H2,1-7H3.
What are the key properties of 1-(N-ethylanilino)ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate?
1-(N-ethylanilino)ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate has a molecular weight of 397.56 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-ethylanilino)ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate is sourced from PubChem (CID 21420364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).