2-[(E)-1-amino-3-methyliminobut-1-en-2-yl]imino-N-(oxolan-3-yl)propanamide

C12H20N4O2 — CID 145312592

IUPAC2-[(E)-1-amino-3-methyliminobut-1-en-2-yl]imino-N-(oxolan-3-yl)propanamide
SMILESC/N=C(C)/C(=C\N)/N=C(\C)C(=O)NC1CCOC1
InChIInChI=1S/C12H20N4O2/c1-8(14-3)11(6-13)15-9(2)12(17)16-10-4-5-18-7-10/h6,10H,4-5,7,13H2,1-3H3,(H,16,17)/b11-6+,14-8+,15-9+
InChIKeyMNFYVYIBZWFXQL-GIFWLESVSA-N
MW252.32 g/mol
LogP0.24
Rot. Bonds4

About 2-[(E)-1-amino-3-methyliminobut-1-en-2-yl]imino-N-(oxolan-3-yl)propanamide

2-[(E)-1-amino-3-methyliminobut-1-en-2-yl]imino-N-(oxolan-3-yl)propanamide (PubChem CID 145312592) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-[(E)-1-amino-3-methyliminobut-1-en-2-yl]imino-N-(oxolan-3-yl)propanamide.

Molecular Properties

Compound Name2-[(E)-1-amino-3-methyliminobut-1-en-2-yl]imino-N-(oxolan-3-yl)propanamide
PubChem CID145312592
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name2-[(E)-1-amino-3-methyliminobut-1-en-2-yl]imino-N-(oxolan-3-yl)propanamide
SMILESC/N=C(C)/C(=C\N)/N=C(\C)C(=O)NC1CCOC1
InChIInChI=1S/C12H20N4O2/c1-8(14-3)11(6-13)15-9(2)12(17)16-10-4-5-18-7-10/h6,10H,4-5,7,13H2,1-3H3,(H,16,17)/b11-6+,14-8+,15-9+
InChIKeyMNFYVYIBZWFXQL-GIFWLESVSA-N
XLogP0.24
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-hydrazinyl-2-oxo-N-(oxolan-3-yl)acetamide
CID 80713431
(E)-2-(C,N-dimethylcarbonimidoyl)-N-(oxan-4-yl)pent-2-enamide
CID 123367278
2-(azetidin-3-ylidene)-N-(oxolan-3-yl)propanamide
CID 116678511
2-oxo-N-[(3S)-oxolan-3-yl]acetamide
CID 139551845
1-tert-butyl-3-(oxolan-3-yl)urea
CID 115755738
1,1-dimethyl-3-(oxolan-3-yl)urea
CID 110868817
2,2-dimethyl-N-(oxolan-3-yl)propanamide
CID 58469645
methyl (Z)-2-(oxolan-3-ylamino)but-2-enoate
CID 170343563
(2R)-2-amino-3,3-dimethyl-N-(oxolan-3-yl)butanamide
CID 103930246
N-(oxan-3-yl)acetamide
CID 55285282
1-cyclopentyl-3-(oxolan-3-yl)urea
CID 115758222
N-[2-(oxolan-3-ylcarbamoylamino)ethyl]acetamide
CID 115759237

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-amino-3-methyliminobut-1-en-2-yl]imino-N-(oxolan-3-yl)propanamide?
The IUPAC name of 2-[(E)-1-amino-3-methyliminobut-1-en-2-yl]imino-N-(oxolan-3-yl)propanamide (CID 145312592) is 2-[(E)-1-amino-3-methyliminobut-1-en-2-yl]imino-N-(oxolan-3-yl)propanamide.
What is the SMILES notation for 2-[(E)-1-amino-3-methyliminobut-1-en-2-yl]imino-N-(oxolan-3-yl)propanamide?
The canonical SMILES for 2-[(E)-1-amino-3-methyliminobut-1-en-2-yl]imino-N-(oxolan-3-yl)propanamide is C/N=C(C)/C(=C\N)/N=C(\C)C(=O)NC1CCOC1.
What is the InChIKey of 2-[(E)-1-amino-3-methyliminobut-1-en-2-yl]imino-N-(oxolan-3-yl)propanamide?
The InChIKey is MNFYVYIBZWFXQL-GIFWLESVSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-8(14-3)11(6-13)15-9(2)12(17)16-10-4-5-18-7-10/h6,10H,4-5,7,13H2,1-3H3,(H,16,17)/b11-6+,14-8+,15-9+.
What are the key properties of 2-[(E)-1-amino-3-methyliminobut-1-en-2-yl]imino-N-(oxolan-3-yl)propanamide?
2-[(E)-1-amino-3-methyliminobut-1-en-2-yl]imino-N-(oxolan-3-yl)propanamide has a molecular weight of 252.32 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-amino-3-methyliminobut-1-en-2-yl]imino-N-(oxolan-3-yl)propanamide is sourced from PubChem (CID 145312592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).