(E)-2-carbamimidoyl-3-[[4-(methyliminomethyl)oxan-3-yl]amino]prop-2-enamide

C11H19N5O2 — CID 164542665

IUPAC(E)-2-carbamimidoyl-3-[[4-(methyliminomethyl)oxan-3-yl]amino]prop-2-enamide
SMILES[H]/N=C(N)/C(=C\NC1COCCC1/C=N/C)C(N)=O
InChIInChI=1S/C11H19N5O2/c1-15-4-7-2-3-18-6-9(7)16-5-8(10(12)13)11(14)17/h4-5,7,9,16H,2-3,6H2,1H3,(H3,12,13)(H2,14,17)/b8-5+,15-4+
InChIKeyWPLQEFNKXLTKMG-PLYLLUJVSA-N
MW253.31 g/mol
LogP-1.01
Rot. Bonds5

About (E)-2-carbamimidoyl-3-[[4-(methyliminomethyl)oxan-3-yl]amino]prop-2-enamide

(E)-2-carbamimidoyl-3-[[4-(methyliminomethyl)oxan-3-yl]amino]prop-2-enamide (PubChem CID 164542665) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is (E)-2-carbamimidoyl-3-[[4-(methyliminomethyl)oxan-3-yl]amino]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-carbamimidoyl-3-[[4-(methyliminomethyl)oxan-3-yl]amino]prop-2-enamide
PubChem CID164542665
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Name(E)-2-carbamimidoyl-3-[[4-(methyliminomethyl)oxan-3-yl]amino]prop-2-enamide
SMILES[H]/N=C(N)/C(=C\NC1COCCC1/C=N/C)C(N)=O
InChIInChI=1S/C11H19N5O2/c1-15-4-7-2-3-18-6-9(7)16-5-8(10(12)13)11(14)17/h4-5,7,9,16H,2-3,6H2,1H3,(H3,12,13)(H2,14,17)/b8-5+,15-4+
InChIKeyWPLQEFNKXLTKMG-PLYLLUJVSA-N
XLogP-1.01
TPSA126.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[[4-(methyliminomethyl)oxan-3-yl]amino]prop-2-enamide?
The IUPAC name of (E)-2-carbamimidoyl-3-[[4-(methyliminomethyl)oxan-3-yl]amino]prop-2-enamide (CID 164542665) is (E)-2-carbamimidoyl-3-[[4-(methyliminomethyl)oxan-3-yl]amino]prop-2-enamide.
What is the SMILES notation for (E)-2-carbamimidoyl-3-[[4-(methyliminomethyl)oxan-3-yl]amino]prop-2-enamide?
The canonical SMILES for (E)-2-carbamimidoyl-3-[[4-(methyliminomethyl)oxan-3-yl]amino]prop-2-enamide is [H]/N=C(N)/C(=C\NC1COCCC1/C=N/C)C(N)=O.
What is the InChIKey of (E)-2-carbamimidoyl-3-[[4-(methyliminomethyl)oxan-3-yl]amino]prop-2-enamide?
The InChIKey is WPLQEFNKXLTKMG-PLYLLUJVSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-15-4-7-2-3-18-6-9(7)16-5-8(10(12)13)11(14)17/h4-5,7,9,16H,2-3,6H2,1H3,(H3,12,13)(H2,14,17)/b8-5+,15-4+.
What are the key properties of (E)-2-carbamimidoyl-3-[[4-(methyliminomethyl)oxan-3-yl]amino]prop-2-enamide?
(E)-2-carbamimidoyl-3-[[4-(methyliminomethyl)oxan-3-yl]amino]prop-2-enamide has a molecular weight of 253.31 g/mol, XLogP of -1.01, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-carbamimidoyl-3-[[4-(methyliminomethyl)oxan-3-yl]amino]prop-2-enamide is sourced from PubChem (CID 164542665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).