(Z)-3,6-bis(methylamino)-5-(methylideneamino)hex-5-en-2-one

C9H17N3O — CID 144733150

IUPAC(Z)-3,6-bis(methylamino)-5-(methylideneamino)hex-5-en-2-one
SMILESC=N/C(=C\NC)CC(NC)C(C)=O
InChIInChI=1S/C9H17N3O/c1-7(13)9(12-4)5-8(11-3)6-10-2/h6,9-10,12H,3,5H2,1-2,4H3/b8-6-
InChIKeyLPJUDHJGIPXTPE-VURMDHGXSA-N
MW183.25 g/mol
LogP0.31
Rot. Bonds6

About (Z)-3,6-bis(methylamino)-5-(methylideneamino)hex-5-en-2-one

(Z)-3,6-bis(methylamino)-5-(methylideneamino)hex-5-en-2-one (PubChem CID 144733150) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is (Z)-3,6-bis(methylamino)-5-(methylideneamino)hex-5-en-2-one.

Molecular Properties

Compound Name(Z)-3,6-bis(methylamino)-5-(methylideneamino)hex-5-en-2-one
PubChem CID144733150
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name(Z)-3,6-bis(methylamino)-5-(methylideneamino)hex-5-en-2-one
SMILESC=N/C(=C\NC)CC(NC)C(C)=O
InChIInChI=1S/C9H17N3O/c1-7(13)9(12-4)5-8(11-3)6-10-2/h6,9-10,12H,3,5H2,1-2,4H3/b8-6-
InChIKeyLPJUDHJGIPXTPE-VURMDHGXSA-N
XLogP0.31
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z,2R)-2-amino-5-(methylamino)-4-(methylideneamino)pent-4-enoic acid
CID 146206627
CID 166448994
CID 166448994
(Z)-2-(4-carboxybutanoylamino)-5-(methylamino)-4-(methylideneamino)pent-4-enoic acid
CID 137427814
3-(methylamino)heptane-2,5-dione
CID 121263911
[2-(methylamino)-3-oxobutyl]azanide
CID 54347753
5,5-dihydroxy-3-(methylamino)pentan-2-one;ethene
CID 161480959
4-(tert-butyldisulfanyl)-3-(methylamino)butan-2-one
CID 122647595
(3S)-5-hydroxy-3-(methylamino)pentan-2-one
CID 59960243
6-hydroxy-3-(methylamino)hept-6-en-2-one
CID 58339043
3-(methylamino)hexan-2-one
CID 90877104
(3S)-3-(methylamino)-5-sulfanylpentan-2-one
CID 88948174
N-[(2S)-2-(methylamino)-3-oxobutyl]acetamide
CID 142343906

Frequently Asked Questions

What is the IUPAC name of (Z)-3,6-bis(methylamino)-5-(methylideneamino)hex-5-en-2-one?
The IUPAC name of (Z)-3,6-bis(methylamino)-5-(methylideneamino)hex-5-en-2-one (CID 144733150) is (Z)-3,6-bis(methylamino)-5-(methylideneamino)hex-5-en-2-one.
What is the SMILES notation for (Z)-3,6-bis(methylamino)-5-(methylideneamino)hex-5-en-2-one?
The canonical SMILES for (Z)-3,6-bis(methylamino)-5-(methylideneamino)hex-5-en-2-one is C=N/C(=C\NC)CC(NC)C(C)=O.
What is the InChIKey of (Z)-3,6-bis(methylamino)-5-(methylideneamino)hex-5-en-2-one?
The InChIKey is LPJUDHJGIPXTPE-VURMDHGXSA-N. The full InChI is InChI=1S/C9H17N3O/c1-7(13)9(12-4)5-8(11-3)6-10-2/h6,9-10,12H,3,5H2,1-2,4H3/b8-6-.
What are the key properties of (Z)-3,6-bis(methylamino)-5-(methylideneamino)hex-5-en-2-one?
(Z)-3,6-bis(methylamino)-5-(methylideneamino)hex-5-en-2-one has a molecular weight of 183.25 g/mol, XLogP of 0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,6-bis(methylamino)-5-(methylideneamino)hex-5-en-2-one is sourced from PubChem (CID 144733150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).