1-[(6-ethylimino-5-methylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(Z)-pent-3-en-2-yl]piperidin-4-amine

C25H40N4 — CID 139420046

IUPAC1-[(6-ethylimino-5-methylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(Z)-pent-3-en-2-yl]piperidin-4-amine
SMILESC=C1C=C(N2CCCCC2)C=C(CN2CCC(NC(C)/C=C\C)CC2)/C1=N/CC
InChIInChI=1S/C25H40N4/c1-5-10-21(4)27-23-11-15-28(16-12-23)19-22-18-24(29-13-8-7-9-14-29)17-20(3)25(22)26-6-2/h5,10,17-18,21,23,27H,3,6-9,11-16,19H2,1-2,4H3/b10-5-,26-25+
InChIKeyNCSZDYOWMZCIQD-VQBIBGSTSA-N
MW396.62 g/mol
LogP4.33
Rot. Bonds7

About 1-[(6-ethylimino-5-methylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(Z)-pent-3-en-2-yl]piperidin-4-amine

1-[(6-ethylimino-5-methylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(Z)-pent-3-en-2-yl]piperidin-4-amine (PubChem CID 139420046) has the molecular formula C25H40N4 and a molecular weight of 396.62 g/mol. Its IUPAC name is 1-[(6-ethylimino-5-methylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(Z)-pent-3-en-2-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[(6-ethylimino-5-methylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(Z)-pent-3-en-2-yl]piperidin-4-amine
PubChem CID139420046
Molecular FormulaC25H40N4
Molecular Weight396.62 g/mol
Exact Mass396.33
IUPAC Name1-[(6-ethylimino-5-methylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(Z)-pent-3-en-2-yl]piperidin-4-amine
SMILESC=C1C=C(N2CCCCC2)C=C(CN2CCC(NC(C)/C=C\C)CC2)/C1=N/CC
InChIInChI=1S/C25H40N4/c1-5-10-21(4)27-23-11-15-28(16-12-23)19-22-18-24(29-13-8-7-9-14-29)17-20(3)25(22)26-6-2/h5,10,17-18,21,23,27H,3,6-9,11-16,19H2,1-2,4H3/b10-5-,26-25+
InChIKeyNCSZDYOWMZCIQD-VQBIBGSTSA-N
XLogP4.33
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.62
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-ethylimino-5-methylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(Z)-pent-3-en-2-yl]piperidin-4-amine?
The IUPAC name of 1-[(6-ethylimino-5-methylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(Z)-pent-3-en-2-yl]piperidin-4-amine (CID 139420046) is 1-[(6-ethylimino-5-methylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(Z)-pent-3-en-2-yl]piperidin-4-amine.
What is the SMILES notation for 1-[(6-ethylimino-5-methylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(Z)-pent-3-en-2-yl]piperidin-4-amine?
The canonical SMILES for 1-[(6-ethylimino-5-methylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(Z)-pent-3-en-2-yl]piperidin-4-amine is C=C1C=C(N2CCCCC2)C=C(CN2CCC(NC(C)/C=C\C)CC2)/C1=N/CC.
What is the InChIKey of 1-[(6-ethylimino-5-methylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(Z)-pent-3-en-2-yl]piperidin-4-amine?
The InChIKey is NCSZDYOWMZCIQD-VQBIBGSTSA-N. The full InChI is InChI=1S/C25H40N4/c1-5-10-21(4)27-23-11-15-28(16-12-23)19-22-18-24(29-13-8-7-9-14-29)17-20(3)25(22)26-6-2/h5,10,17-18,21,23,27H,3,6-9,11-16,19H2,1-2,4H3/b10-5-,26-25+.
What are the key properties of 1-[(6-ethylimino-5-methylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(Z)-pent-3-en-2-yl]piperidin-4-amine?
1-[(6-ethylimino-5-methylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(Z)-pent-3-en-2-yl]piperidin-4-amine has a molecular weight of 396.62 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-ethylimino-5-methylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(Z)-pent-3-en-2-yl]piperidin-4-amine is sourced from PubChem (CID 139420046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).