2-methylprop-2-enoic acid;N-propan-2-ylprop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide

C17H27N3O5 — CID 87074908

IUPAC2-methylprop-2-enoic acid;N-propan-2-ylprop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide
SMILESC=C(C)C(=O)O.C=CC(=O)NC(C)C.C=CC(=O)NCNC(=O)C=C
InChIInChI=1S/C7H10N2O2.C6H11NO.C4H6O2/c1-3-6(10)8-5-9-7(11)4-2;1-4-6(8)7-5(2)3;1-3(2)4(5)6/h3-4H,1-2,5H2,(H,8,10)(H,9,11);4-5H,1H2,2-3H3,(H,7,8);1H2,2H3,(H,5,6)
InChIKeyUKZHFMOCOUVJJC-UHFFFAOYSA-N
MW353.42 g/mol
LogP0.89
Rot. Bonds7

About 2-methylprop-2-enoic acid;N-propan-2-ylprop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide

2-methylprop-2-enoic acid;N-propan-2-ylprop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide (PubChem CID 87074908) has the molecular formula C17H27N3O5 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;N-propan-2-ylprop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;N-propan-2-ylprop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide
PubChem CID87074908
Molecular FormulaC17H27N3O5
Molecular Weight353.42 g/mol
Exact Mass353.20
IUPAC Name2-methylprop-2-enoic acid;N-propan-2-ylprop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide
SMILESC=C(C)C(=O)O.C=CC(=O)NC(C)C.C=CC(=O)NCNC(=O)C=C
InChIInChI=1S/C7H10N2O2.C6H11NO.C4H6O2/c1-3-6(10)8-5-9-7(11)4-2;1-4-6(8)7-5(2)3;1-3(2)4(5)6/h3-4H,1-2,5H2,(H,8,10)(H,9,11);4-5H,1H2,2-3H3,(H,7,8);1H2,2H3,(H,5,6)
InChIKeyUKZHFMOCOUVJJC-UHFFFAOYSA-N
XLogP0.89
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 2-methylprop-2-enoic acid;N-propan-2-ylprop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide?
The IUPAC name of 2-methylprop-2-enoic acid;N-propan-2-ylprop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide (CID 87074908) is 2-methylprop-2-enoic acid;N-propan-2-ylprop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide.
What is the SMILES notation for 2-methylprop-2-enoic acid;N-propan-2-ylprop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide?
The canonical SMILES for 2-methylprop-2-enoic acid;N-propan-2-ylprop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide is C=C(C)C(=O)O.C=CC(=O)NC(C)C.C=CC(=O)NCNC(=O)C=C.
What is the InChIKey of 2-methylprop-2-enoic acid;N-propan-2-ylprop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide?
The InChIKey is UKZHFMOCOUVJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2.C6H11NO.C4H6O2/c1-3-6(10)8-5-9-7(11)4-2;1-4-6(8)7-5(2)3;1-3(2)4(5)6/h3-4H,1-2,5H2,(H,8,10)(H,9,11);4-5H,1H2,2-3H3,(H,7,8);1H2,2H3,(H,5,6).
What are the key properties of 2-methylprop-2-enoic acid;N-propan-2-ylprop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide?
2-methylprop-2-enoic acid;N-propan-2-ylprop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide has a molecular weight of 353.42 g/mol, XLogP of 0.89, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;N-propan-2-ylprop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide is sourced from PubChem (CID 87074908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).