tert-butyl (4Z)-4-(1-amino-2-hydroxyethylidene)-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxylate;ethane

C22H33ClN2O3 — CID 178148923

IUPACtert-butyl (4Z)-4-(1-amino-2-hydroxyethylidene)-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)C1(C)CCC(=C(/N)CO)/C(=N/c2cccc(Cl)c2)C1
InChIInChI=1S/C20H27ClN2O3.C2H6/c1-19(2,3)26-18(25)20(4)9-8-15(16(22)12-24)17(11-20)23-14-7-5-6-13(21)10-14;1-2/h5-7,10,24H,8-9,11-12,22H2,1-4H3;1-2H3/b16-15-,23-17+;
InChIKeyRMTSQMIKUHJYIP-FVPJMWNRSA-N
MW408.97 g/mol
LogP5.18
Rot. Bonds3

About tert-butyl (4Z)-4-(1-amino-2-hydroxyethylidene)-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxylate;ethane

tert-butyl (4Z)-4-(1-amino-2-hydroxyethylidene)-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxylate;ethane (PubChem CID 178148923) has the molecular formula C22H33ClN2O3 and a molecular weight of 408.97 g/mol. Its IUPAC name is tert-butyl (4Z)-4-(1-amino-2-hydroxyethylidene)-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl (4Z)-4-(1-amino-2-hydroxyethylidene)-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxylate;ethane
PubChem CID178148923
Molecular FormulaC22H33ClN2O3
Molecular Weight408.97 g/mol
Exact Mass408.22
IUPAC Nametert-butyl (4Z)-4-(1-amino-2-hydroxyethylidene)-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)C1(C)CCC(=C(/N)CO)/C(=N/c2cccc(Cl)c2)C1
InChIInChI=1S/C20H27ClN2O3.C2H6/c1-19(2,3)26-18(25)20(4)9-8-15(16(22)12-24)17(11-20)23-14-7-5-6-13(21)10-14;1-2/h5-7,10,24H,8-9,11-12,22H2,1-4H3;1-2H3/b16-15-,23-17+;
InChIKeyRMTSQMIKUHJYIP-FVPJMWNRSA-N
XLogP5.18
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.97
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4Z)-4-(1-amino-2-hydroxyethylidene)-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxylate;ethane?
The IUPAC name of tert-butyl (4Z)-4-(1-amino-2-hydroxyethylidene)-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxylate;ethane (CID 178148923) is tert-butyl (4Z)-4-(1-amino-2-hydroxyethylidene)-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl (4Z)-4-(1-amino-2-hydroxyethylidene)-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxylate;ethane?
The canonical SMILES for tert-butyl (4Z)-4-(1-amino-2-hydroxyethylidene)-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)C1(C)CCC(=C(/N)CO)/C(=N/c2cccc(Cl)c2)C1.
What is the InChIKey of tert-butyl (4Z)-4-(1-amino-2-hydroxyethylidene)-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxylate;ethane?
The InChIKey is RMTSQMIKUHJYIP-FVPJMWNRSA-N. The full InChI is InChI=1S/C20H27ClN2O3.C2H6/c1-19(2,3)26-18(25)20(4)9-8-15(16(22)12-24)17(11-20)23-14-7-5-6-13(21)10-14;1-2/h5-7,10,24H,8-9,11-12,22H2,1-4H3;1-2H3/b16-15-,23-17+;.
What are the key properties of tert-butyl (4Z)-4-(1-amino-2-hydroxyethylidene)-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxylate;ethane?
tert-butyl (4Z)-4-(1-amino-2-hydroxyethylidene)-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxylate;ethane has a molecular weight of 408.97 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4Z)-4-(1-amino-2-hydroxyethylidene)-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxylate;ethane is sourced from PubChem (CID 178148923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).