ethane;(Z,4Z)-4-[(methylideneamino)methylidene]-1-(2-methylpiperazin-1-yl)hept-5-en-1-one

C18H35N3O — CID 145342127

IUPACethane;(Z,4Z)-4-[(methylideneamino)methylidene]-1-(2-methylpiperazin-1-yl)hept-5-en-1-one
SMILESC=N/C=C(\C=C/C)CCC(=O)N1CCNCC1C.CC.CC
InChIInChI=1S/C14H23N3O.2C2H6/c1-4-5-13(11-15-3)6-7-14(18)17-9-8-16-10-12(17)2;2*1-2/h4-5,11-12,16H,3,6-10H2,1-2H3;2*1-2H3/b5-4-,13-11+;;
InChIKeyIVMLZJWSCXTLNX-NCQDZKRRSA-N
MW309.50 g/mol
LogP3.80
Rot. Bonds5

About ethane;(Z,4Z)-4-[(methylideneamino)methylidene]-1-(2-methylpiperazin-1-yl)hept-5-en-1-one

ethane;(Z,4Z)-4-[(methylideneamino)methylidene]-1-(2-methylpiperazin-1-yl)hept-5-en-1-one (PubChem CID 145342127) has the molecular formula C18H35N3O and a molecular weight of 309.50 g/mol. Its IUPAC name is ethane;(Z,4Z)-4-[(methylideneamino)methylidene]-1-(2-methylpiperazin-1-yl)hept-5-en-1-one.

Molecular Properties

Compound Nameethane;(Z,4Z)-4-[(methylideneamino)methylidene]-1-(2-methylpiperazin-1-yl)hept-5-en-1-one
PubChem CID145342127
Molecular FormulaC18H35N3O
Molecular Weight309.50 g/mol
Exact Mass309.28
IUPAC Nameethane;(Z,4Z)-4-[(methylideneamino)methylidene]-1-(2-methylpiperazin-1-yl)hept-5-en-1-one
SMILESC=N/C=C(\C=C/C)CCC(=O)N1CCNCC1C.CC.CC
InChIInChI=1S/C14H23N3O.2C2H6/c1-4-5-13(11-15-3)6-7-14(18)17-9-8-16-10-12(17)2;2*1-2/h4-5,11-12,16H,3,6-10H2,1-2H3;2*1-2H3/b5-4-,13-11+;;
InChIKeyIVMLZJWSCXTLNX-NCQDZKRRSA-N
XLogP3.80
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(Z,4Z)-4-[(methylideneamino)methylidene]-1-(2-methylpiperazin-1-yl)hept-5-en-1-one?
The IUPAC name of ethane;(Z,4Z)-4-[(methylideneamino)methylidene]-1-(2-methylpiperazin-1-yl)hept-5-en-1-one (CID 145342127) is ethane;(Z,4Z)-4-[(methylideneamino)methylidene]-1-(2-methylpiperazin-1-yl)hept-5-en-1-one.
What is the SMILES notation for ethane;(Z,4Z)-4-[(methylideneamino)methylidene]-1-(2-methylpiperazin-1-yl)hept-5-en-1-one?
The canonical SMILES for ethane;(Z,4Z)-4-[(methylideneamino)methylidene]-1-(2-methylpiperazin-1-yl)hept-5-en-1-one is C=N/C=C(\C=C/C)CCC(=O)N1CCNCC1C.CC.CC.
What is the InChIKey of ethane;(Z,4Z)-4-[(methylideneamino)methylidene]-1-(2-methylpiperazin-1-yl)hept-5-en-1-one?
The InChIKey is IVMLZJWSCXTLNX-NCQDZKRRSA-N. The full InChI is InChI=1S/C14H23N3O.2C2H6/c1-4-5-13(11-15-3)6-7-14(18)17-9-8-16-10-12(17)2;2*1-2/h4-5,11-12,16H,3,6-10H2,1-2H3;2*1-2H3/b5-4-,13-11+;;.
What are the key properties of ethane;(Z,4Z)-4-[(methylideneamino)methylidene]-1-(2-methylpiperazin-1-yl)hept-5-en-1-one?
ethane;(Z,4Z)-4-[(methylideneamino)methylidene]-1-(2-methylpiperazin-1-yl)hept-5-en-1-one has a molecular weight of 309.50 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z,4Z)-4-[(methylideneamino)methylidene]-1-(2-methylpiperazin-1-yl)hept-5-en-1-one is sourced from PubChem (CID 145342127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).