(E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide

C9H15N3O2 — CID 164542650

IUPAC(E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide
SMILES[H]/N=C(N)/C(C=O)=C\NC1CCCOC1
InChIInChI=1S/C9H15N3O2/c10-9(11)7(5-13)4-12-8-2-1-3-14-6-8/h4-5,8,12H,1-3,6H2,(H3,10,11)/b7-4-
InChIKeyZAQWUOZWMWLCOD-DAXSKMNVSA-N
MW197.24 g/mol
LogP-0.23
Rot. Bonds4

About (E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide

(E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide (PubChem CID 164542650) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is (E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide.

Molecular Properties

Compound Name(E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide
PubChem CID164542650
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name(E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide
SMILES[H]/N=C(N)/C(C=O)=C\NC1CCCOC1
InChIInChI=1S/C9H15N3O2/c10-9(11)7(5-13)4-12-8-2-1-3-14-6-8/h4-5,8,12H,1-3,6H2,(H3,10,11)/b7-4-
InChIKeyZAQWUOZWMWLCOD-DAXSKMNVSA-N
XLogP-0.23
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

(E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide;methanamine
CID 164542649
(E)-2-carbamimidoyl-3-(cyclopentylamino)prop-2-enamide
CID 143678400
2,2-dimethyl-3-(oxan-3-ylamino)propanamide
CID 115978805
oxan-3-ylcarbamic acid
CID 68631624
[(3S)-oxan-3-yl]carbamic acid
CID 141364908
(3R)-N-methyloxan-3-amine
CID 58327948
3-(oxan-3-ylamino)propanoic acid
CID 63363556
N-(oxan-3-yl)acetamide
CID 55285282
(E)-2-carbamimidoyl-3-[[(3S,4R)-4-cyanooxan-3-yl]amino]prop-2-enamide
CID 165110993
(E)-2-carbamimidoyl-3-[[(4S)-4-cyanooxan-3-yl]amino]prop-2-enamide
CID 164542830
methyl 2-(oxan-3-ylamino)acetate
CID 63364006
N-cycloheptyloxan-3-amine
CID 63359772

Frequently Asked Questions

What is the IUPAC name of (E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide?
The IUPAC name of (E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide (CID 164542650) is (E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide.
What is the SMILES notation for (E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide?
The canonical SMILES for (E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide is [H]/N=C(N)/C(C=O)=C\NC1CCCOC1.
What is the InChIKey of (E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide?
The InChIKey is ZAQWUOZWMWLCOD-DAXSKMNVSA-N. The full InChI is InChI=1S/C9H15N3O2/c10-9(11)7(5-13)4-12-8-2-1-3-14-6-8/h4-5,8,12H,1-3,6H2,(H3,10,11)/b7-4-.
What are the key properties of (E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide?
(E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide has a molecular weight of 197.24 g/mol, XLogP of -0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide is sourced from PubChem (CID 164542650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).