(Z)-N-methyl-N-[3-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]amino]-3-oxopropyl]-4-oxobut-2-enamide

C17H24N2O4 — CID 144514986

IUPAC(Z)-N-methyl-N-[3-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]amino]-3-oxopropyl]-4-oxobut-2-enamide
SMILESC#CCC(C)(C)C1OC1(C)NC(=O)CCN(C)C(=O)/C=C\C=O
InChIInChI=1S/C17H24N2O4/c1-6-10-16(2,3)15-17(4,23-15)18-13(21)9-11-19(5)14(22)8-7-12-20/h1,7-8,12,15H,9-11H2,2-5H3,(H,18,21)/b8-7-
InChIKeyVRAMUADNHYYVAL-FPLPWBNLSA-N
MW320.39 g/mol
LogP0.87
Rot. Bonds8

About (Z)-N-methyl-N-[3-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]amino]-3-oxopropyl]-4-oxobut-2-enamide

(Z)-N-methyl-N-[3-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]amino]-3-oxopropyl]-4-oxobut-2-enamide (PubChem CID 144514986) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is (Z)-N-methyl-N-[3-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]amino]-3-oxopropyl]-4-oxobut-2-enamide.

Molecular Properties

Compound Name(Z)-N-methyl-N-[3-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]amino]-3-oxopropyl]-4-oxobut-2-enamide
PubChem CID144514986
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name(Z)-N-methyl-N-[3-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]amino]-3-oxopropyl]-4-oxobut-2-enamide
SMILESC#CCC(C)(C)C1OC1(C)NC(=O)CCN(C)C(=O)/C=C\C=O
InChIInChI=1S/C17H24N2O4/c1-6-10-16(2,3)15-17(4,23-15)18-13(21)9-11-19(5)14(22)8-7-12-20/h1,7-8,12,15H,9-11H2,2-5H3,(H,18,21)/b8-7-
InChIKeyVRAMUADNHYYVAL-FPLPWBNLSA-N
XLogP0.87
TPSA79.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-methyl-N-[3-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]amino]-3-oxopropyl]-4-oxobut-2-enamide?
The IUPAC name of (Z)-N-methyl-N-[3-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]amino]-3-oxopropyl]-4-oxobut-2-enamide (CID 144514986) is (Z)-N-methyl-N-[3-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]amino]-3-oxopropyl]-4-oxobut-2-enamide.
What is the SMILES notation for (Z)-N-methyl-N-[3-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]amino]-3-oxopropyl]-4-oxobut-2-enamide?
The canonical SMILES for (Z)-N-methyl-N-[3-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]amino]-3-oxopropyl]-4-oxobut-2-enamide is C#CCC(C)(C)C1OC1(C)NC(=O)CCN(C)C(=O)/C=C\C=O.
What is the InChIKey of (Z)-N-methyl-N-[3-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]amino]-3-oxopropyl]-4-oxobut-2-enamide?
The InChIKey is VRAMUADNHYYVAL-FPLPWBNLSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-6-10-16(2,3)15-17(4,23-15)18-13(21)9-11-19(5)14(22)8-7-12-20/h1,7-8,12,15H,9-11H2,2-5H3,(H,18,21)/b8-7-.
What are the key properties of (Z)-N-methyl-N-[3-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]amino]-3-oxopropyl]-4-oxobut-2-enamide?
(Z)-N-methyl-N-[3-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]amino]-3-oxopropyl]-4-oxobut-2-enamide has a molecular weight of 320.39 g/mol, XLogP of 0.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-methyl-N-[3-[[2-methyl-3-(2-methylpent-4-yn-2-yl)oxiran-2-yl]amino]-3-oxopropyl]-4-oxobut-2-enamide is sourced from PubChem (CID 144514986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).