methane;(Z)-6-methyl-2-(methylamino)hept-2-en-4-one;N-methyl-3-(propanoylamino)propanamide

C17H35N3O3 — CID 159359849

IUPACmethane;(Z)-6-methyl-2-(methylamino)hept-2-en-4-one;N-methyl-3-(propanoylamino)propanamide
SMILESC.CCC(=O)NCCC(=O)NC.CN/C(C)=C\C(=O)CC(C)C
InChIInChI=1S/C9H17NO.C7H14N2O2.CH4/c1-7(2)5-9(11)6-8(3)10-4;1-3-6(10)9-5-4-7(11)8-2;/h6-7,10H,5H2,1-4H3;3-5H2,1-2H3,(H,8,11)(H,9,10);1H4/b8-6-;;
InChIKeyLIJYJQAKCYMSFB-OTDBEEGXSA-N
MW329.49 g/mol
LogP2.01
Rot. Bonds8

About methane;(Z)-6-methyl-2-(methylamino)hept-2-en-4-one;N-methyl-3-(propanoylamino)propanamide

methane;(Z)-6-methyl-2-(methylamino)hept-2-en-4-one;N-methyl-3-(propanoylamino)propanamide (PubChem CID 159359849) has the molecular formula C17H35N3O3 and a molecular weight of 329.49 g/mol. Its IUPAC name is methane;(Z)-6-methyl-2-(methylamino)hept-2-en-4-one;N-methyl-3-(propanoylamino)propanamide.

Molecular Properties

Compound Namemethane;(Z)-6-methyl-2-(methylamino)hept-2-en-4-one;N-methyl-3-(propanoylamino)propanamide
PubChem CID159359849
Molecular FormulaC17H35N3O3
Molecular Weight329.49 g/mol
Exact Mass329.27
IUPAC Namemethane;(Z)-6-methyl-2-(methylamino)hept-2-en-4-one;N-methyl-3-(propanoylamino)propanamide
SMILESC.CCC(=O)NCCC(=O)NC.CN/C(C)=C\C(=O)CC(C)C
InChIInChI=1S/C9H17NO.C7H14N2O2.CH4/c1-7(2)5-9(11)6-8(3)10-4;1-3-6(10)9-5-4-7(11)8-2;/h6-7,10H,5H2,1-4H3;3-5H2,1-2H3,(H,8,11)(H,9,10);1H4/b8-6-;;
InChIKeyLIJYJQAKCYMSFB-OTDBEEGXSA-N
XLogP2.01
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;(Z)-6-methyl-2-(methylamino)hept-2-en-4-one;N-methyl-3-(propanoylamino)propanamide?
The IUPAC name of methane;(Z)-6-methyl-2-(methylamino)hept-2-en-4-one;N-methyl-3-(propanoylamino)propanamide (CID 159359849) is methane;(Z)-6-methyl-2-(methylamino)hept-2-en-4-one;N-methyl-3-(propanoylamino)propanamide.
What is the SMILES notation for methane;(Z)-6-methyl-2-(methylamino)hept-2-en-4-one;N-methyl-3-(propanoylamino)propanamide?
The canonical SMILES for methane;(Z)-6-methyl-2-(methylamino)hept-2-en-4-one;N-methyl-3-(propanoylamino)propanamide is C.CCC(=O)NCCC(=O)NC.CN/C(C)=C\C(=O)CC(C)C.
What is the InChIKey of methane;(Z)-6-methyl-2-(methylamino)hept-2-en-4-one;N-methyl-3-(propanoylamino)propanamide?
The InChIKey is LIJYJQAKCYMSFB-OTDBEEGXSA-N. The full InChI is InChI=1S/C9H17NO.C7H14N2O2.CH4/c1-7(2)5-9(11)6-8(3)10-4;1-3-6(10)9-5-4-7(11)8-2;/h6-7,10H,5H2,1-4H3;3-5H2,1-2H3,(H,8,11)(H,9,10);1H4/b8-6-;;.
What are the key properties of methane;(Z)-6-methyl-2-(methylamino)hept-2-en-4-one;N-methyl-3-(propanoylamino)propanamide?
methane;(Z)-6-methyl-2-(methylamino)hept-2-en-4-one;N-methyl-3-(propanoylamino)propanamide has a molecular weight of 329.49 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(Z)-6-methyl-2-(methylamino)hept-2-en-4-one;N-methyl-3-(propanoylamino)propanamide is sourced from PubChem (CID 159359849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).