tert-butyl N-[(E)-4-[2-(3-methylimidazol-4-yl)ethylamino]-4-oxobut-2-enyl]carbamate

C15H24N4O3 — CID 167793460

IUPACtert-butyl N-[(E)-4-[2-(3-methylimidazol-4-yl)ethylamino]-4-oxobut-2-enyl]carbamate
SMILESCn1cncc1CCNC(=O)/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H24N4O3/c1-15(2,3)22-14(21)18-8-5-6-13(20)17-9-7-12-10-16-11-19(12)4/h5-6,10-11H,7-9H2,1-4H3,(H,17,20)(H,18,21)/b6-5+
InChIKeyVFIDFELGQHMSON-AATRIKPKSA-N
MW308.38 g/mol
LogP1.16
Rot. Bonds6

About tert-butyl N-[(E)-4-[2-(3-methylimidazol-4-yl)ethylamino]-4-oxobut-2-enyl]carbamate

tert-butyl N-[(E)-4-[2-(3-methylimidazol-4-yl)ethylamino]-4-oxobut-2-enyl]carbamate (PubChem CID 167793460) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[2-(3-methylimidazol-4-yl)ethylamino]-4-oxobut-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[2-(3-methylimidazol-4-yl)ethylamino]-4-oxobut-2-enyl]carbamate
PubChem CID167793460
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Nametert-butyl N-[(E)-4-[2-(3-methylimidazol-4-yl)ethylamino]-4-oxobut-2-enyl]carbamate
SMILESCn1cncc1CCNC(=O)/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H24N4O3/c1-15(2,3)22-14(21)18-8-5-6-13(20)17-9-7-12-10-16-11-19(12)4/h5-6,10-11H,7-9H2,1-4H3,(H,17,20)(H,18,21)/b6-5+
InChIKeyVFIDFELGQHMSON-AATRIKPKSA-N
XLogP1.16
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[2-(3-methylimidazol-4-yl)ethylamino]-4-oxobut-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[2-(3-methylimidazol-4-yl)ethylamino]-4-oxobut-2-enyl]carbamate (CID 167793460) is tert-butyl N-[(E)-4-[2-(3-methylimidazol-4-yl)ethylamino]-4-oxobut-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[2-(3-methylimidazol-4-yl)ethylamino]-4-oxobut-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[2-(3-methylimidazol-4-yl)ethylamino]-4-oxobut-2-enyl]carbamate is Cn1cncc1CCNC(=O)/C=C/CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-4-[2-(3-methylimidazol-4-yl)ethylamino]-4-oxobut-2-enyl]carbamate?
The InChIKey is VFIDFELGQHMSON-AATRIKPKSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-15(2,3)22-14(21)18-8-5-6-13(20)17-9-7-12-10-16-11-19(12)4/h5-6,10-11H,7-9H2,1-4H3,(H,17,20)(H,18,21)/b6-5+.
What are the key properties of tert-butyl N-[(E)-4-[2-(3-methylimidazol-4-yl)ethylamino]-4-oxobut-2-enyl]carbamate?
tert-butyl N-[(E)-4-[2-(3-methylimidazol-4-yl)ethylamino]-4-oxobut-2-enyl]carbamate has a molecular weight of 308.38 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-[2-(3-methylimidazol-4-yl)ethylamino]-4-oxobut-2-enyl]carbamate is sourced from PubChem (CID 167793460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).