tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C18H26N2O2 — CID 118628442

IUPACtert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCc1cc(N)ccc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H26N2O2/c1-5-13-12-15(19)6-7-16(13)14-8-10-20(11-9-14)17(21)22-18(2,3)4/h6-8,12H,5,9-11,19H2,1-4H3
InChIKeyVSRPOQDOXMYYNF-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.86
Rot. Bonds2

About tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118628442) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID118628442
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Nametert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCc1cc(N)ccc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H26N2O2/c1-5-13-12-15(19)6-7-16(13)14-8-10-20(11-9-14)17(21)22-18(2,3)4/h6-8,12H,5,9-11,19H2,1-4H3
InChIKeyVSRPOQDOXMYYNF-UHFFFAOYSA-N
XLogP3.86
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118628442) is tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CCc1cc(N)ccc1C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is VSRPOQDOXMYYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-5-13-12-15(19)6-7-16(13)14-8-10-20(11-9-14)17(21)22-18(2,3)4/h6-8,12H,5,9-11,19H2,1-4H3.
What are the key properties of tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 302.42 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 118628442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).