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

C10H20N4O2 — CID 164542649

IUPAC(E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide;methanamine
SMILESCN.[H]/N=C(N)/C(C=O)=C\NC1CCCOC1
InChIInChI=1S/C9H15N3O2.CH5N/c10-9(11)7(5-13)4-12-8-2-1-3-14-6-8;1-2/h4-5,8,12H,1-3,6H2,(H3,10,11);2H2,1H3/b7-4-;
InChIKeyKARRWERGUDQXNR-ZULQGGHCSA-N
MW228.30 g/mol
LogP-0.65
Rot. Bonds4

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

(E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide;methanamine (PubChem CID 164542649) has the molecular formula C10H20N4O2 and a molecular weight of 228.30 g/mol. Its IUPAC name is (E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide;methanamine.

Molecular Properties

Compound Name(E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide;methanamine
PubChem CID164542649
Molecular FormulaC10H20N4O2
Molecular Weight228.30 g/mol
Exact Mass228.16
IUPAC Name(E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide;methanamine
SMILESCN.[H]/N=C(N)/C(C=O)=C\NC1CCCOC1
InChIInChI=1S/C9H15N3O2.CH5N/c10-9(11)7(5-13)4-12-8-2-1-3-14-6-8;1-2/h4-5,8,12H,1-3,6H2,(H3,10,11);2H2,1H3/b7-4-;
InChIKeyKARRWERGUDQXNR-ZULQGGHCSA-N
XLogP-0.65
TPSA114.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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
CID 164542650
(E)-2-carbamimidoyl-3-(cyclopentylamino)prop-2-enamide
CID 143678400
(3R)-N-methyloxan-3-amine
CID 58327948
2,2-dimethyl-3-(oxan-3-ylamino)propanamide
CID 115978805
N-(oxan-3-yl)acetamide
CID 55285282
oxan-3-ylcarbamic acid
CID 68631624
N-methyl-N'-(oxan-3-yl)methanediamine
CID 139447312
[(3S)-oxan-3-yl]carbamic acid
CID 141364908
methyl 2-(oxan-3-ylamino)acetate
CID 63364006
ethyl 3-(oxan-3-ylamino)propanoate
CID 63363910
3-(oxan-3-ylamino)propanoic acid
CID 63363556
(E)-2-carbamimidoyl-3-[[(4S)-4-cyanooxan-3-yl]amino]prop-2-enamide
CID 164542830

Frequently Asked Questions

What is the IUPAC name of (E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide;methanamine?
The IUPAC name of (E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide;methanamine (CID 164542649) is (E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide;methanamine.
What is the SMILES notation for (E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide;methanamine?
The canonical SMILES for (E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide;methanamine is CN.[H]/N=C(N)/C(C=O)=C\NC1CCCOC1.
What is the InChIKey of (E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide;methanamine?
The InChIKey is KARRWERGUDQXNR-ZULQGGHCSA-N. The full InChI is InChI=1S/C9H15N3O2.CH5N/c10-9(11)7(5-13)4-12-8-2-1-3-14-6-8;1-2/h4-5,8,12H,1-3,6H2,(H3,10,11);2H2,1H3/b7-4-;.
What are the key properties of (E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide;methanamine?
(E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide;methanamine has a molecular weight of 228.30 g/mol, XLogP of -0.65, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-formyl-3-(oxan-3-ylamino)prop-2-enimidamide;methanamine is sourced from PubChem (CID 164542649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).