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

C9H16N4O2 — CID 164542674

IUPAC(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide
SMILES[H]/N=C(N)/C(=C\NC1CCCOC1)C(N)=O
InChIInChI=1S/C9H16N4O2/c10-8(11)7(9(12)14)4-13-6-2-1-3-15-5-6/h4,6,13H,1-3,5H2,(H3,10,11)(H2,12,14)/b7-4+
InChIKeyCBNSYCYHIZZSRW-QPJJXVBHSA-N
MW212.25 g/mol
LogP-0.94
Rot. Bonds4

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

(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide (PubChem CID 164542674) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is (E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide
PubChem CID164542674
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide
SMILES[H]/N=C(N)/C(=C\NC1CCCOC1)C(N)=O
InChIInChI=1S/C9H16N4O2/c10-8(11)7(9(12)14)4-13-6-2-1-3-15-5-6/h4,6,13H,1-3,5H2,(H3,10,11)(H2,12,14)/b7-4+
InChIKeyCBNSYCYHIZZSRW-QPJJXVBHSA-N
XLogP-0.94
TPSA114.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.94
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?
The IUPAC name of (E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide (CID 164542674) is (E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide.
What is the SMILES notation for (E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide?
The canonical SMILES for (E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide is [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?
The InChIKey is CBNSYCYHIZZSRW-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H16N4O2/c10-8(11)7(9(12)14)4-13-6-2-1-3-15-5-6/h4,6,13H,1-3,5H2,(H3,10,11)(H2,12,14)/b7-4+.
What are the key properties of (E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide?
(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide has a molecular weight of 212.25 g/mol, XLogP of -0.94, 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 is sourced from PubChem (CID 164542674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).