4-O-[[amino-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]amino] 1-O-tert-butyl piperidine-1,4-dicarboxylate

C26H39N3O4 — CID 123193350

IUPAC4-O-[[amino-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]amino] 1-O-tert-butyl piperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)ON=C(N)c2ccc3c(c2)C(C)(C)CCC3(C)C)CC1
InChIInChI=1S/C26H39N3O4/c1-24(2,3)32-23(31)29-14-10-17(11-15-29)22(30)33-28-21(27)18-8-9-19-20(16-18)26(6,7)13-12-25(19,4)5/h8-9,16-17H,10-15H2,1-7H3,(H2,27,28)
InChIKeyZCFLGFFUJDEMPK-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.85
Rot. Bonds3

About 4-O-[[amino-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]amino] 1-O-tert-butyl piperidine-1,4-dicarboxylate

4-O-[[amino-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]amino] 1-O-tert-butyl piperidine-1,4-dicarboxylate (PubChem CID 123193350) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is 4-O-[[amino-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]amino] 1-O-tert-butyl piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[[amino-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]amino] 1-O-tert-butyl piperidine-1,4-dicarboxylate
PubChem CID123193350
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC Name4-O-[[amino-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]amino] 1-O-tert-butyl piperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)ON=C(N)c2ccc3c(c2)C(C)(C)CCC3(C)C)CC1
InChIInChI=1S/C26H39N3O4/c1-24(2,3)32-23(31)29-14-10-17(11-15-29)22(30)33-28-21(27)18-8-9-19-20(16-18)26(6,7)13-12-25(19,4)5/h8-9,16-17H,10-15H2,1-7H3,(H2,27,28)
InChIKeyZCFLGFFUJDEMPK-UHFFFAOYSA-N
XLogP4.85
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-O-[[amino-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]amino] 1-O-tert-butyl piperidine-1,4-dicarboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)triazol-1-yl]piperidine-1-carboxylate
CID 67324522
1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate
CID 163304307
1-O-tert-butyl 4-O-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate
CID 124708337
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
1-O-tert-butyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] piperidine-1,4-dicarboxylate
CID 8923898
tert-butyl 4-(4-propan-2-yloxybenzoyl)piperidine-1-carboxylate
CID 154538792
1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate
CID 138393461
tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate
CID 172570363
4-O-[2-(4-bromophenoxy)ethyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
CID 55393223
tert-butyl 4-carbamothioylpiperidine-1-carboxylate;tert-butyl 4-carbamoylpiperidine-1-carboxylate;methane
CID 158536482
tert-butyl 4-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methoxy]piperidine-1-carboxylate
CID 59504710
4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]acetyl]piperidine-1-carboxylic acid
CID 141296160

Frequently Asked Questions

What is the IUPAC name of 4-O-[[amino-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]amino] 1-O-tert-butyl piperidine-1,4-dicarboxylate?
The IUPAC name of 4-O-[[amino-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]amino] 1-O-tert-butyl piperidine-1,4-dicarboxylate (CID 123193350) is 4-O-[[amino-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]amino] 1-O-tert-butyl piperidine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[[amino-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]amino] 1-O-tert-butyl piperidine-1,4-dicarboxylate?
The canonical SMILES for 4-O-[[amino-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]amino] 1-O-tert-butyl piperidine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)ON=C(N)c2ccc3c(c2)C(C)(C)CCC3(C)C)CC1.
What is the InChIKey of 4-O-[[amino-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]amino] 1-O-tert-butyl piperidine-1,4-dicarboxylate?
The InChIKey is ZCFLGFFUJDEMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-24(2,3)32-23(31)29-14-10-17(11-15-29)22(30)33-28-21(27)18-8-9-19-20(16-18)26(6,7)13-12-25(19,4)5/h8-9,16-17H,10-15H2,1-7H3,(H2,27,28).
What are the key properties of 4-O-[[amino-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]amino] 1-O-tert-butyl piperidine-1,4-dicarboxylate?
4-O-[[amino-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]amino] 1-O-tert-butyl piperidine-1,4-dicarboxylate has a molecular weight of 457.62 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[amino-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]amino] 1-O-tert-butyl piperidine-1,4-dicarboxylate is sourced from PubChem (CID 123193350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).