N-butylprop-2-enamide;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;N-propan-2-ylprop-2-enamide

C20H31N3O6 — CID 3082923

IUPACN-butylprop-2-enamide;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;N-propan-2-ylprop-2-enamide
SMILESC=CC(=O)NC(C)C.C=CC(=O)NCCCC.C=CC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C7H7NO4.C7H13NO.C6H11NO/c1-2-7(11)12-8-5(9)3-4-6(8)10;1-3-5-6-8-7(9)4-2;1-4-6(8)7-5(2)3/h2H,1,3-4H2;4H,2-3,5-6H2,1H3,(H,8,9);4-5H,1H2,2-3H3,(H,7,8)
InChIKeyOUIOMKUBQDZBOQ-UHFFFAOYSA-N
MW409.48 g/mol
LogP1.57
Rot. Bonds8

About N-butylprop-2-enamide;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;N-propan-2-ylprop-2-enamide

N-butylprop-2-enamide;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;N-propan-2-ylprop-2-enamide (PubChem CID 3082923) has the molecular formula C20H31N3O6 and a molecular weight of 409.48 g/mol. Its IUPAC name is N-butylprop-2-enamide;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-butylprop-2-enamide;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;N-propan-2-ylprop-2-enamide
PubChem CID3082923
Molecular FormulaC20H31N3O6
Molecular Weight409.48 g/mol
Exact Mass409.22
IUPAC NameN-butylprop-2-enamide;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;N-propan-2-ylprop-2-enamide
SMILESC=CC(=O)NC(C)C.C=CC(=O)NCCCC.C=CC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C7H7NO4.C7H13NO.C6H11NO/c1-2-7(11)12-8-5(9)3-4-6(8)10;1-3-5-6-8-7(9)4-2;1-4-6(8)7-5(2)3/h2H,1,3-4H2;4H,2-3,5-6H2,1H3,(H,8,9);4-5H,1H2,2-3H3,(H,7,8)
InChIKeyOUIOMKUBQDZBOQ-UHFFFAOYSA-N
XLogP1.57
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Nipam nas
CID 131730183
(2,5-Dioxopyrrolidin-1-yl) 4-(prop-2-enoylamino)butanoate
CID 11161120
2,5-Dioxopyrrolidin-1-yl N-acryloyl-beta-alaninate
CID 15576771
2-Propenamide, N-[2-[(2,5-dioxo-1-pyrrolidinyl)oxy]-2-oxoethyl]-
CID 58220535
N-(Methacryloyloxy)succinimide N-isopropylmethacrylamide
CID 86597983
(2,5-Dioxopyrrolidin-1-yl) prop-2-enoate;pyrrolidin-2-one
CID 88198002
2,5-Dioxopyrrolidin-1-yl N-prop-2-enoylalaninate
CID 88585261
1-hydroxypyrrolidine-2,5-dione;N-propan-2-ylprop-2-enamide
CID 155125828
(2,5-dioxopyrrolidin-1-yl) acetate;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide;methane
CID 158073829
(2,5-dioxopyrrolidin-1-yl) acetate;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide;ethane
CID 158606220
(2,5-dioxopyrrolidin-1-yl) acetate;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide
CID 161262417
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoate
CID 163282820

Frequently Asked Questions

What is the IUPAC name of N-butylprop-2-enamide;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;N-propan-2-ylprop-2-enamide?
The IUPAC name of N-butylprop-2-enamide;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;N-propan-2-ylprop-2-enamide (CID 3082923) is N-butylprop-2-enamide;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;N-propan-2-ylprop-2-enamide.
What is the SMILES notation for N-butylprop-2-enamide;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;N-propan-2-ylprop-2-enamide?
The canonical SMILES for N-butylprop-2-enamide;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;N-propan-2-ylprop-2-enamide is C=CC(=O)NC(C)C.C=CC(=O)NCCCC.C=CC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of N-butylprop-2-enamide;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;N-propan-2-ylprop-2-enamide?
The InChIKey is OUIOMKUBQDZBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4.C7H13NO.C6H11NO/c1-2-7(11)12-8-5(9)3-4-6(8)10;1-3-5-6-8-7(9)4-2;1-4-6(8)7-5(2)3/h2H,1,3-4H2;4H,2-3,5-6H2,1H3,(H,8,9);4-5H,1H2,2-3H3,(H,7,8).
What are the key properties of N-butylprop-2-enamide;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;N-propan-2-ylprop-2-enamide?
N-butylprop-2-enamide;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;N-propan-2-ylprop-2-enamide has a molecular weight of 409.48 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylprop-2-enamide;(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 3082923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).