(E)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]but-2-enamide

C12H12N4O2 — CID 132962748

IUPAC(E)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]but-2-enamide
SMILESC/C=C/C(=O)NC(N)=Nc1nc2ccccc2o1
InChIInChI=1S/C12H12N4O2/c1-2-5-10(17)15-11(13)16-12-14-8-6-3-4-7-9(8)18-12/h2-7H,1H3,(H3,13,14,15,16,17)/b5-2+
InChIKeyBPCDXPHPBODGJA-GORDUTHDSA-N
MW244.25 g/mol
LogP1.47
Rot. Bonds2

About (E)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]but-2-enamide

(E)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]but-2-enamide (PubChem CID 132962748) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is (E)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]but-2-enamide
PubChem CID132962748
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name(E)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]but-2-enamide
SMILESC/C=C/C(=O)NC(N)=Nc1nc2ccccc2o1
InChIInChI=1S/C12H12N4O2/c1-2-5-10(17)15-11(13)16-12-14-8-6-3-4-7-9(8)18-12/h2-7H,1H3,(H3,13,14,15,16,17)/b5-2+
InChIKeyBPCDXPHPBODGJA-GORDUTHDSA-N
XLogP1.47
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylbutanamide
CID 86232361
trans-(1R,2S)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-fluorocyclopropane-1-carboxamide
CID 70927603
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-bromobenzamide
CID 15998609
N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-bromobenzamide
CID 2184189
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(4-chlorophenoxy)acetamide
CID 21230853
(2R)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)butanamide
CID 2334439
[2-[[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]amino]-2-oxo-1-phenylethyl] acetate
CID 2890615
N-[N'-(1,3-benzoxazol-2-yl)-N-propanoylcarbamimidoyl]propanamide
CID 21233415
2-(1,3-benzoxazol-2-yl)-1-(1-cyclopropylethenyl)guanidine
CID 66827749
(Z)-N-[N'-(1,3-benzoxazol-2-yl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6882939
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylcyclohepta-1,3,6-triene-1-carboxamide;(Z)-but-2-ene;2-methylpropane;prop-1-ene
CID 143204734
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]formamide;cyclopropylbenzene;ethane
CID 143519913

Frequently Asked Questions

What is the IUPAC name of (E)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]but-2-enamide?
The IUPAC name of (E)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]but-2-enamide (CID 132962748) is (E)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]but-2-enamide.
What is the SMILES notation for (E)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]but-2-enamide?
The canonical SMILES for (E)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]but-2-enamide is C/C=C/C(=O)NC(N)=Nc1nc2ccccc2o1.
What is the InChIKey of (E)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]but-2-enamide?
The InChIKey is BPCDXPHPBODGJA-GORDUTHDSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-2-5-10(17)15-11(13)16-12-14-8-6-3-4-7-9(8)18-12/h2-7H,1H3,(H3,13,14,15,16,17)/b5-2+.
What are the key properties of (E)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]but-2-enamide?
(E)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]but-2-enamide has a molecular weight of 244.25 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]but-2-enamide is sourced from PubChem (CID 132962748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).