N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-tert-butylsulfanylquinolin-4-yl)oxy-3-methylphenyl]acetamide;ethane

C31H42N4O2S — CID 171645771

IUPACN-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-tert-butylsulfanylquinolin-4-yl)oxy-3-methylphenyl]acetamide;ethane
SMILESCC.Cc1cc(CC(=O)NC(/C=N/C(C)(C)C)=C/N)ccc1Oc1ccnc2ccc(SC(C)(C)C)cc12
InChIInChI=1S/C29H36N4O2S.C2H6/c1-19-14-20(15-27(34)33-21(17-30)18-32-28(2,3)4)8-11-25(19)35-26-12-13-31-24-10-9-22(16-23(24)26)36-29(5,6)7;1-2/h8-14,16-18H,15,30H2,1-7H3,(H,33,34);1-2H3/b21-17+,32-18+;
InChIKeyLQUOTSCUSPGUGT-KNYPZIBKSA-N
MW534.77 g/mol
LogP7.58
Rot. Bonds7

About N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-tert-butylsulfanylquinolin-4-yl)oxy-3-methylphenyl]acetamide;ethane

N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-tert-butylsulfanylquinolin-4-yl)oxy-3-methylphenyl]acetamide;ethane (PubChem CID 171645771) has the molecular formula C31H42N4O2S and a molecular weight of 534.77 g/mol. Its IUPAC name is N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-tert-butylsulfanylquinolin-4-yl)oxy-3-methylphenyl]acetamide;ethane.

Molecular Properties

Compound NameN-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-tert-butylsulfanylquinolin-4-yl)oxy-3-methylphenyl]acetamide;ethane
PubChem CID171645771
Molecular FormulaC31H42N4O2S
Molecular Weight534.77 g/mol
Exact Mass534.30
IUPAC NameN-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-tert-butylsulfanylquinolin-4-yl)oxy-3-methylphenyl]acetamide;ethane
SMILESCC.Cc1cc(CC(=O)NC(/C=N/C(C)(C)C)=C/N)ccc1Oc1ccnc2ccc(SC(C)(C)C)cc12
InChIInChI=1S/C29H36N4O2S.C2H6/c1-19-14-20(15-27(34)33-21(17-30)18-32-28(2,3)4)8-11-25(19)35-26-12-13-31-24-10-9-22(16-23(24)26)36-29(5,6)7;1-2/h8-14,16-18H,15,30H2,1-7H3,(H,33,34);1-2H3/b21-17+,32-18+;
InChIKeyLQUOTSCUSPGUGT-KNYPZIBKSA-N
XLogP7.58
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.77
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-tert-butylsulfanylquinolin-4-yl)oxy-3-methylphenyl]acetamide;ethane?
The IUPAC name of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-tert-butylsulfanylquinolin-4-yl)oxy-3-methylphenyl]acetamide;ethane (CID 171645771) is N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-tert-butylsulfanylquinolin-4-yl)oxy-3-methylphenyl]acetamide;ethane.
What is the SMILES notation for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-tert-butylsulfanylquinolin-4-yl)oxy-3-methylphenyl]acetamide;ethane?
The canonical SMILES for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-tert-butylsulfanylquinolin-4-yl)oxy-3-methylphenyl]acetamide;ethane is CC.Cc1cc(CC(=O)NC(/C=N/C(C)(C)C)=C/N)ccc1Oc1ccnc2ccc(SC(C)(C)C)cc12.
What is the InChIKey of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-tert-butylsulfanylquinolin-4-yl)oxy-3-methylphenyl]acetamide;ethane?
The InChIKey is LQUOTSCUSPGUGT-KNYPZIBKSA-N. The full InChI is InChI=1S/C29H36N4O2S.C2H6/c1-19-14-20(15-27(34)33-21(17-30)18-32-28(2,3)4)8-11-25(19)35-26-12-13-31-24-10-9-22(16-23(24)26)36-29(5,6)7;1-2/h8-14,16-18H,15,30H2,1-7H3,(H,33,34);1-2H3/b21-17+,32-18+;.
What are the key properties of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-tert-butylsulfanylquinolin-4-yl)oxy-3-methylphenyl]acetamide;ethane?
N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-tert-butylsulfanylquinolin-4-yl)oxy-3-methylphenyl]acetamide;ethane has a molecular weight of 534.77 g/mol, XLogP of 7.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-tert-butylsulfanylquinolin-4-yl)oxy-3-methylphenyl]acetamide;ethane is sourced from PubChem (CID 171645771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).