tert-butyl N-[[4-[[(E)-2-ethenylbut-2-enoyl]amino]phenyl]methyl]carbamate;ethane

C20H30N2O3 — CID 176920069

IUPACtert-butyl N-[[4-[[(E)-2-ethenylbut-2-enoyl]amino]phenyl]methyl]carbamate;ethane
SMILESC=C/C(=C\C)C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1.CC
InChIInChI=1S/C18H24N2O3.C2H6/c1-6-14(7-2)16(21)20-15-10-8-13(9-11-15)12-19-17(22)23-18(3,4)5;1-2/h6-11H,1,12H2,2-5H3,(H,19,22)(H,20,21);1-2H3/b14-7+;
InChIKeyRAVRILADZFUOTB-FJUODKGNSA-N
MW346.47 g/mol
LogP4.81
Rot. Bonds5

About tert-butyl N-[[4-[[(E)-2-ethenylbut-2-enoyl]amino]phenyl]methyl]carbamate;ethane

tert-butyl N-[[4-[[(E)-2-ethenylbut-2-enoyl]amino]phenyl]methyl]carbamate;ethane (PubChem CID 176920069) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(E)-2-ethenylbut-2-enoyl]amino]phenyl]methyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(E)-2-ethenylbut-2-enoyl]amino]phenyl]methyl]carbamate;ethane
PubChem CID176920069
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Nametert-butyl N-[[4-[[(E)-2-ethenylbut-2-enoyl]amino]phenyl]methyl]carbamate;ethane
SMILESC=C/C(=C\C)C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1.CC
InChIInChI=1S/C18H24N2O3.C2H6/c1-6-14(7-2)16(21)20-15-10-8-13(9-11-15)12-19-17(22)23-18(3,4)5;1-2/h6-11H,1,12H2,2-5H3,(H,19,22)(H,20,21);1-2H3/b14-7+;
InChIKeyRAVRILADZFUOTB-FJUODKGNSA-N
XLogP4.81
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate
CID 108920722
tert-butyl N-[(4-ethenylphenyl)methyl]carbamate
CID 86169082
tert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate
CID 46915206
tert-butyl N-[3-[[4-[[(E)-but-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920724
tert-butyl N-[[4-(3-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539735
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
CID 46525552
tert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate
CID 142539793
tert-butyl N-[[4-[(2,2-diphenylacetyl)amino]phenyl]methyl]carbamate
CID 25186226
methyl N-[4-[(prop-2-enoylamino)methyl]phenyl]carbamate
CID 115357516
tert-butyl N-[3-[[4-(3-methylbut-2-enoylamino)phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920726
tert-butyl N-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]carbamate
CID 54015016

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(E)-2-ethenylbut-2-enoyl]amino]phenyl]methyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[[4-[[(E)-2-ethenylbut-2-enoyl]amino]phenyl]methyl]carbamate;ethane (CID 176920069) is tert-butyl N-[[4-[[(E)-2-ethenylbut-2-enoyl]amino]phenyl]methyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[[4-[[(E)-2-ethenylbut-2-enoyl]amino]phenyl]methyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[[4-[[(E)-2-ethenylbut-2-enoyl]amino]phenyl]methyl]carbamate;ethane is C=C/C(=C\C)C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1.CC.
What is the InChIKey of tert-butyl N-[[4-[[(E)-2-ethenylbut-2-enoyl]amino]phenyl]methyl]carbamate;ethane?
The InChIKey is RAVRILADZFUOTB-FJUODKGNSA-N. The full InChI is InChI=1S/C18H24N2O3.C2H6/c1-6-14(7-2)16(21)20-15-10-8-13(9-11-15)12-19-17(22)23-18(3,4)5;1-2/h6-11H,1,12H2,2-5H3,(H,19,22)(H,20,21);1-2H3/b14-7+;.
What are the key properties of tert-butyl N-[[4-[[(E)-2-ethenylbut-2-enoyl]amino]phenyl]methyl]carbamate;ethane?
tert-butyl N-[[4-[[(E)-2-ethenylbut-2-enoyl]amino]phenyl]methyl]carbamate;ethane has a molecular weight of 346.47 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(E)-2-ethenylbut-2-enoyl]amino]phenyl]methyl]carbamate;ethane is sourced from PubChem (CID 176920069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).