ethane;3-[methyl-[(Z)-4-oxobut-2-enimidoyl]amino]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]propanamide;propane

C20H39N3O5 — CID 178094533

IUPACethane;3-[methyl-[(Z)-4-oxobut-2-enimidoyl]amino]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]propanamide;propane
SMILESCC.CCC.[H]/N=C(\C=C/C=O)N(C)CCC(=O)NCCOCCOCC(C)=O
InChIInChI=1S/C15H25N3O5.C3H8.C2H6/c1-13(20)12-23-11-10-22-9-6-17-15(21)5-7-18(2)14(16)4-3-8-19;1-3-2;1-2/h3-4,8,16H,5-7,9-12H2,1-2H3,(H,17,21);3H2,1-2H3;1-2H3/b4-3-,16-14+;;
InChIKeyDKCUTESPOAERDC-DAGUTBOGSA-N
MW401.55 g/mol
LogP2.22
Rot. Bonds13

About ethane;3-[methyl-[(Z)-4-oxobut-2-enimidoyl]amino]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]propanamide;propane

ethane;3-[methyl-[(Z)-4-oxobut-2-enimidoyl]amino]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]propanamide;propane (PubChem CID 178094533) has the molecular formula C20H39N3O5 and a molecular weight of 401.55 g/mol. Its IUPAC name is ethane;3-[methyl-[(Z)-4-oxobut-2-enimidoyl]amino]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]propanamide;propane.

Molecular Properties

Compound Nameethane;3-[methyl-[(Z)-4-oxobut-2-enimidoyl]amino]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]propanamide;propane
PubChem CID178094533
Molecular FormulaC20H39N3O5
Molecular Weight401.55 g/mol
Exact Mass401.29
IUPAC Nameethane;3-[methyl-[(Z)-4-oxobut-2-enimidoyl]amino]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]propanamide;propane
SMILESCC.CCC.[H]/N=C(\C=C/C=O)N(C)CCC(=O)NCCOCCOCC(C)=O
InChIInChI=1S/C15H25N3O5.C3H8.C2H6/c1-13(20)12-23-11-10-22-9-6-17-15(21)5-7-18(2)14(16)4-3-8-19;1-3-2;1-2/h3-4,8,16H,5-7,9-12H2,1-2H3,(H,17,21);3H2,1-2H3;1-2H3/b4-3-,16-14+;;
InChIKeyDKCUTESPOAERDC-DAGUTBOGSA-N
XLogP2.22
TPSA108.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-imino-N,2-dimethyl-N-[3-oxo-3-[2-[2-(3-oxobutoxy)ethoxy]ethylamino]propyl]butanamide
CID 170744850
hexane;(Z)-N-methyl-4-oxo-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]but-2-enamide
CID 143366489
3-ethylsulfonyl-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]propanamide
CID 163564871
2-[2-(2-oxopropoxy)ethoxy]-N-[2-(2-oxopropoxy)ethyl]acetamide
CID 169276802
5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 130440881
9-hydroxy-N-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]nonanamide;vanadium
CID 155741032
9-methoxy-N-[2-[2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]nonanamide
CID 155405230
16-amino-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]hexadecanamide;ethane
CID 145370854
ethane;5-(2-formamidoethoxy)-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]pentanamide;pentane
CID 156865396
6-oxo-N-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethyl]octanamide
CID 58143549
18-oxo-18-[[4-oxo-4-[[4-oxo-4-[[4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]butyl]amino]butyl]amino]octadecanoic acid
CID 139387525
2-[2-[2-(methylamino)ethoxy]ethoxy]-N-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethyl]acetamide
CID 59533808

Frequently Asked Questions

What is the IUPAC name of ethane;3-[methyl-[(Z)-4-oxobut-2-enimidoyl]amino]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]propanamide;propane?
The IUPAC name of ethane;3-[methyl-[(Z)-4-oxobut-2-enimidoyl]amino]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]propanamide;propane (CID 178094533) is ethane;3-[methyl-[(Z)-4-oxobut-2-enimidoyl]amino]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]propanamide;propane.
What is the SMILES notation for ethane;3-[methyl-[(Z)-4-oxobut-2-enimidoyl]amino]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]propanamide;propane?
The canonical SMILES for ethane;3-[methyl-[(Z)-4-oxobut-2-enimidoyl]amino]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]propanamide;propane is CC.CCC.[H]/N=C(\C=C/C=O)N(C)CCC(=O)NCCOCCOCC(C)=O.
What is the InChIKey of ethane;3-[methyl-[(Z)-4-oxobut-2-enimidoyl]amino]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]propanamide;propane?
The InChIKey is DKCUTESPOAERDC-DAGUTBOGSA-N. The full InChI is InChI=1S/C15H25N3O5.C3H8.C2H6/c1-13(20)12-23-11-10-22-9-6-17-15(21)5-7-18(2)14(16)4-3-8-19;1-3-2;1-2/h3-4,8,16H,5-7,9-12H2,1-2H3,(H,17,21);3H2,1-2H3;1-2H3/b4-3-,16-14+;;.
What are the key properties of ethane;3-[methyl-[(Z)-4-oxobut-2-enimidoyl]amino]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]propanamide;propane?
ethane;3-[methyl-[(Z)-4-oxobut-2-enimidoyl]amino]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]propanamide;propane has a molecular weight of 401.55 g/mol, XLogP of 2.22, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[methyl-[(Z)-4-oxobut-2-enimidoyl]amino]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]propanamide;propane is sourced from PubChem (CID 178094533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).