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

C15H34N4O2 — CID 164542673

IUPAC(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;ethane
SMILESCC.CC.CC.[H]/N=C(N)/C(=C\NC1CCCOC1)C(N)=O
InChIInChI=1S/C9H16N4O2.3C2H6/c10-8(11)7(9(12)14)4-13-6-2-1-3-15-5-6;3*1-2/h4,6,13H,1-3,5H2,(H3,10,11)(H2,12,14);3*1-2H3/b7-4+;;;
InChIKeySEHKRQLACNJBTD-QNEYZHQCSA-N
MW302.46 g/mol
LogP2.14
Rot. Bonds4

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

(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;ethane (PubChem CID 164542673) has the molecular formula C15H34N4O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;ethane.

Molecular Properties

Compound Name(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;ethane
PubChem CID164542673
Molecular FormulaC15H34N4O2
Molecular Weight302.46 g/mol
Exact Mass302.27
IUPAC Name(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;ethane
SMILESCC.CC.CC.[H]/N=C(N)/C(=C\NC1CCCOC1)C(N)=O
InChIInChI=1S/C9H16N4O2.3C2H6/c10-8(11)7(9(12)14)4-13-6-2-1-3-15-5-6;3*1-2/h4,6,13H,1-3,5H2,(H3,10,11)(H2,12,14);3*1-2H3/b7-4+;;;
InChIKeySEHKRQLACNJBTD-QNEYZHQCSA-N
XLogP2.14
TPSA114.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 52.14
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;ethane?
The IUPAC name of (E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;ethane (CID 164542673) is (E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;ethane.
What is the SMILES notation for (E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;ethane?
The canonical SMILES for (E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;ethane is CC.CC.CC.[H]/N=C(N)/C(=C\NC1CCCOC1)C(N)=O.
What is the InChIKey of (E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;ethane?
The InChIKey is SEHKRQLACNJBTD-QNEYZHQCSA-N. The full InChI is InChI=1S/C9H16N4O2.3C2H6/c10-8(11)7(9(12)14)4-13-6-2-1-3-15-5-6;3*1-2/h4,6,13H,1-3,5H2,(H3,10,11)(H2,12,14);3*1-2H3/b7-4+;;;.
What are the key properties of (E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;ethane?
(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;ethane has a molecular weight of 302.46 g/mol, XLogP of 2.14, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;ethane is sourced from PubChem (CID 164542673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).