N-(hydroxymethyl)prop-2-enamide;2-methylprop-2-enamide;1-morpholin-4-ylprop-2-en-1-one;prop-2-enamide

C18H30N4O6 — CID 174819679

IUPACN-(hydroxymethyl)prop-2-enamide;2-methylprop-2-enamide;1-morpholin-4-ylprop-2-en-1-one;prop-2-enamide
SMILESC=C(C)C(N)=O.C=CC(=O)N1CCOCC1.C=CC(=O)NCO.C=CC(N)=O
InChIInChI=1S/C7H11NO2.C4H7NO2.C4H7NO.C3H5NO/c1-2-7(9)8-3-5-10-6-4-8;1-2-4(7)5-3-6;1-3(2)4(5)6;1-2-3(4)5/h2H,1,3-6H2;2,6H,1,3H2,(H,5,7);1H2,2H3,(H2,5,6);2H,1H2,(H2,4,5)
InChIKeyCMQJKQYQXPNOPC-UHFFFAOYSA-N
MW398.46 g/mol
LogP-1.02
Rot. Bonds5

About N-(hydroxymethyl)prop-2-enamide;2-methylprop-2-enamide;1-morpholin-4-ylprop-2-en-1-one;prop-2-enamide

N-(hydroxymethyl)prop-2-enamide;2-methylprop-2-enamide;1-morpholin-4-ylprop-2-en-1-one;prop-2-enamide (PubChem CID 174819679) has the molecular formula C18H30N4O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-(hydroxymethyl)prop-2-enamide;2-methylprop-2-enamide;1-morpholin-4-ylprop-2-en-1-one;prop-2-enamide.

Molecular Properties

Compound NameN-(hydroxymethyl)prop-2-enamide;2-methylprop-2-enamide;1-morpholin-4-ylprop-2-en-1-one;prop-2-enamide
PubChem CID174819679
Molecular FormulaC18H30N4O6
Molecular Weight398.46 g/mol
Exact Mass398.22
IUPAC NameN-(hydroxymethyl)prop-2-enamide;2-methylprop-2-enamide;1-morpholin-4-ylprop-2-en-1-one;prop-2-enamide
SMILESC=C(C)C(N)=O.C=CC(=O)N1CCOCC1.C=CC(=O)NCO.C=CC(N)=O
InChIInChI=1S/C7H11NO2.C4H7NO2.C4H7NO.C3H5NO/c1-2-7(9)8-3-5-10-6-4-8;1-2-4(7)5-3-6;1-3(2)4(5)6;1-2-3(4)5/h2H,1,3-6H2;2,6H,1,3H2,(H,5,7);1H2,2H3,(H2,5,6);2H,1H2,(H2,4,5)
InChIKeyCMQJKQYQXPNOPC-UHFFFAOYSA-N
XLogP-1.02
TPSA165.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(hydroxymethyl)prop-2-enamide;2-methylprop-2-enamide;1-morpholin-4-ylprop-2-en-1-one;prop-2-enamide?
The IUPAC name of N-(hydroxymethyl)prop-2-enamide;2-methylprop-2-enamide;1-morpholin-4-ylprop-2-en-1-one;prop-2-enamide (CID 174819679) is N-(hydroxymethyl)prop-2-enamide;2-methylprop-2-enamide;1-morpholin-4-ylprop-2-en-1-one;prop-2-enamide.
What is the SMILES notation for N-(hydroxymethyl)prop-2-enamide;2-methylprop-2-enamide;1-morpholin-4-ylprop-2-en-1-one;prop-2-enamide?
The canonical SMILES for N-(hydroxymethyl)prop-2-enamide;2-methylprop-2-enamide;1-morpholin-4-ylprop-2-en-1-one;prop-2-enamide is C=C(C)C(N)=O.C=CC(=O)N1CCOCC1.C=CC(=O)NCO.C=CC(N)=O.
What is the InChIKey of N-(hydroxymethyl)prop-2-enamide;2-methylprop-2-enamide;1-morpholin-4-ylprop-2-en-1-one;prop-2-enamide?
The InChIKey is CMQJKQYQXPNOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2.C4H7NO2.C4H7NO.C3H5NO/c1-2-7(9)8-3-5-10-6-4-8;1-2-4(7)5-3-6;1-3(2)4(5)6;1-2-3(4)5/h2H,1,3-6H2;2,6H,1,3H2,(H,5,7);1H2,2H3,(H2,5,6);2H,1H2,(H2,4,5).
What are the key properties of N-(hydroxymethyl)prop-2-enamide;2-methylprop-2-enamide;1-morpholin-4-ylprop-2-en-1-one;prop-2-enamide?
N-(hydroxymethyl)prop-2-enamide;2-methylprop-2-enamide;1-morpholin-4-ylprop-2-en-1-one;prop-2-enamide has a molecular weight of 398.46 g/mol, XLogP of -1.02, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(hydroxymethyl)prop-2-enamide;2-methylprop-2-enamide;1-morpholin-4-ylprop-2-en-1-one;prop-2-enamide is sourced from PubChem (CID 174819679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).