acetylene;(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide

C11H18N4O2 — CID 164542889

IUPACacetylene;(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide
SMILESC#C.[H]/N=C(N)/C(=C\NC1CCCOC1)C(N)=O
InChIInChI=1S/C9H16N4O2.C2H2/c10-8(11)7(9(12)14)4-13-6-2-1-3-15-5-6;1-2/h4,6,13H,1-3,5H2,(H3,10,11)(H2,12,14);1-2H/b7-4+;
InChIKeyXDOBIMXVLFWCCQ-KQGICBIGSA-N
MW238.29 g/mol
LogP-0.69
Rot. Bonds4

About acetylene;(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide

acetylene;(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide (PubChem CID 164542889) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is acetylene;(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide.

Molecular Properties

Compound Nameacetylene;(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide
PubChem CID164542889
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Nameacetylene;(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide
SMILESC#C.[H]/N=C(N)/C(=C\NC1CCCOC1)C(N)=O
InChIInChI=1S/C9H16N4O2.C2H2/c10-8(11)7(9(12)14)4-13-6-2-1-3-15-5-6;1-2/h4,6,13H,1-3,5H2,(H3,10,11)(H2,12,14);1-2H/b7-4+;
InChIKeyXDOBIMXVLFWCCQ-KQGICBIGSA-N
XLogP-0.69
TPSA114.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide?
The IUPAC name of acetylene;(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide (CID 164542889) is acetylene;(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide.
What is the SMILES notation for acetylene;(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide?
The canonical SMILES for acetylene;(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide is C#C.[H]/N=C(N)/C(=C\NC1CCCOC1)C(N)=O.
What is the InChIKey of acetylene;(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide?
The InChIKey is XDOBIMXVLFWCCQ-KQGICBIGSA-N. The full InChI is InChI=1S/C9H16N4O2.C2H2/c10-8(11)7(9(12)14)4-13-6-2-1-3-15-5-6;1-2/h4,6,13H,1-3,5H2,(H3,10,11)(H2,12,14);1-2H/b7-4+;.
What are the key properties of acetylene;(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide?
acetylene;(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide has a molecular weight of 238.29 g/mol, XLogP of -0.69, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide is sourced from PubChem (CID 164542889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).