tert-butyl 4-[4-amino-3-[ethyl(oxido)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C18H26N3O3- — CID 163916622

IUPACtert-butyl 4-[4-amino-3-[ethyl(oxido)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCN([O-])c1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)ccc1N
InChIInChI=1S/C18H26N3O3/c1-5-21(23)16-12-14(6-7-15(16)19)13-8-10-20(11-9-13)17(22)24-18(2,3)4/h6-8,12H,5,9-11,19H2,1-4H3/q-1
InChIKeyLTCKBKZBBVOKPY-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.62
Rot. Bonds3

About tert-butyl 4-[4-amino-3-[ethyl(oxido)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-amino-3-[ethyl(oxido)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 163916622) has the molecular formula C18H26N3O3- and a molecular weight of 332.42 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-3-[ethyl(oxido)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-3-[ethyl(oxido)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID163916622
Molecular FormulaC18H26N3O3-
Molecular Weight332.42 g/mol
Exact Mass332.20
IUPAC Nametert-butyl 4-[4-amino-3-[ethyl(oxido)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCN([O-])c1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)ccc1N
InChIInChI=1S/C18H26N3O3/c1-5-21(23)16-12-14(6-7-15(16)19)13-8-10-20(11-9-13)17(22)24-18(2,3)4/h6-8,12H,5,9-11,19H2,1-4H3/q-1
InChIKeyLTCKBKZBBVOKPY-UHFFFAOYSA-N
XLogP3.62
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170727423
tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118628442
tert-butyl 4-[4-methyl-3-(2-methylbutyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 144701462
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(trifluoromethyl)benzoic acid
CID 134159387
tert-butyl 4-(1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 141422344
tert-butyl 4-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095111
tert-butyl 4-[4-(methylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 149339424
tert-butyl 4-[3-amino-4-[(Z)-2-amino-2-(2-methylindazol-5-yl)ethenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142492313

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-3-[ethyl(oxido)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-amino-3-[ethyl(oxido)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 163916622) is tert-butyl 4-[4-amino-3-[ethyl(oxido)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-amino-3-[ethyl(oxido)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-amino-3-[ethyl(oxido)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCN([O-])c1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)ccc1N.
What is the InChIKey of tert-butyl 4-[4-amino-3-[ethyl(oxido)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LTCKBKZBBVOKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N3O3/c1-5-21(23)16-12-14(6-7-15(16)19)13-8-10-20(11-9-13)17(22)24-18(2,3)4/h6-8,12H,5,9-11,19H2,1-4H3/q-1.
What are the key properties of tert-butyl 4-[4-amino-3-[ethyl(oxido)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-amino-3-[ethyl(oxido)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 332.42 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-3-[ethyl(oxido)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 163916622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).