(1Z,4Z)-6-ethylimino-N'-[2-(4-fluoropiperidin-4-yl)ethyl]-3-methylidene-2-piperidin-4-ylhepta-1,4-diene-1,7-diamine

C22H38FN5 — CID 138711447

IUPAC(1Z,4Z)-6-ethylimino-N'-[2-(4-fluoropiperidin-4-yl)ethyl]-3-methylidene-2-piperidin-4-ylhepta-1,4-diene-1,7-diamine
SMILESC=C(/C=C\C(CNCCC1(F)CCNCC1)=N\CC)/C(=C\N)C1CCNCC1
InChIInChI=1S/C22H38FN5/c1-3-28-20(17-27-15-10-22(23)8-13-26-14-9-22)5-4-18(2)21(16-24)19-6-11-25-12-7-19/h4-5,16,19,25-27H,2-3,6-15,17,24H2,1H3/b5-4-,21-16+,28-20-
InChIKeyAIJCSQICWSMFED-IQLHZEQTSA-N
MW391.58 g/mol
LogP2.47
Rot. Bonds10

About (1Z,4Z)-6-ethylimino-N'-[2-(4-fluoropiperidin-4-yl)ethyl]-3-methylidene-2-piperidin-4-ylhepta-1,4-diene-1,7-diamine

(1Z,4Z)-6-ethylimino-N'-[2-(4-fluoropiperidin-4-yl)ethyl]-3-methylidene-2-piperidin-4-ylhepta-1,4-diene-1,7-diamine (PubChem CID 138711447) has the molecular formula C22H38FN5 and a molecular weight of 391.58 g/mol. Its IUPAC name is (1Z,4Z)-6-ethylimino-N'-[2-(4-fluoropiperidin-4-yl)ethyl]-3-methylidene-2-piperidin-4-ylhepta-1,4-diene-1,7-diamine.

Molecular Properties

Compound Name(1Z,4Z)-6-ethylimino-N'-[2-(4-fluoropiperidin-4-yl)ethyl]-3-methylidene-2-piperidin-4-ylhepta-1,4-diene-1,7-diamine
PubChem CID138711447
Molecular FormulaC22H38FN5
Molecular Weight391.58 g/mol
Exact Mass391.31
IUPAC Name(1Z,4Z)-6-ethylimino-N'-[2-(4-fluoropiperidin-4-yl)ethyl]-3-methylidene-2-piperidin-4-ylhepta-1,4-diene-1,7-diamine
SMILESC=C(/C=C\C(CNCCC1(F)CCNCC1)=N\CC)/C(=C\N)C1CCNCC1
InChIInChI=1S/C22H38FN5/c1-3-28-20(17-27-15-10-22(23)8-13-26-14-9-22)5-4-18(2)21(16-24)19-6-11-25-12-7-19/h4-5,16,19,25-27H,2-3,6-15,17,24H2,1H3/b5-4-,21-16+,28-20-
InChIKeyAIJCSQICWSMFED-IQLHZEQTSA-N
XLogP2.47
TPSA74.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (1Z,4Z)-6-ethylimino-N'-[2-(4-fluoropiperidin-4-yl)ethyl]-3-methylidene-2-piperidin-4-ylhepta-1,4-diene-1,7-diamine?
The IUPAC name of (1Z,4Z)-6-ethylimino-N'-[2-(4-fluoropiperidin-4-yl)ethyl]-3-methylidene-2-piperidin-4-ylhepta-1,4-diene-1,7-diamine (CID 138711447) is (1Z,4Z)-6-ethylimino-N'-[2-(4-fluoropiperidin-4-yl)ethyl]-3-methylidene-2-piperidin-4-ylhepta-1,4-diene-1,7-diamine.
What is the SMILES notation for (1Z,4Z)-6-ethylimino-N'-[2-(4-fluoropiperidin-4-yl)ethyl]-3-methylidene-2-piperidin-4-ylhepta-1,4-diene-1,7-diamine?
The canonical SMILES for (1Z,4Z)-6-ethylimino-N'-[2-(4-fluoropiperidin-4-yl)ethyl]-3-methylidene-2-piperidin-4-ylhepta-1,4-diene-1,7-diamine is C=C(/C=C\C(CNCCC1(F)CCNCC1)=N\CC)/C(=C\N)C1CCNCC1.
What is the InChIKey of (1Z,4Z)-6-ethylimino-N'-[2-(4-fluoropiperidin-4-yl)ethyl]-3-methylidene-2-piperidin-4-ylhepta-1,4-diene-1,7-diamine?
The InChIKey is AIJCSQICWSMFED-IQLHZEQTSA-N. The full InChI is InChI=1S/C22H38FN5/c1-3-28-20(17-27-15-10-22(23)8-13-26-14-9-22)5-4-18(2)21(16-24)19-6-11-25-12-7-19/h4-5,16,19,25-27H,2-3,6-15,17,24H2,1H3/b5-4-,21-16+,28-20-.
What are the key properties of (1Z,4Z)-6-ethylimino-N'-[2-(4-fluoropiperidin-4-yl)ethyl]-3-methylidene-2-piperidin-4-ylhepta-1,4-diene-1,7-diamine?
(1Z,4Z)-6-ethylimino-N'-[2-(4-fluoropiperidin-4-yl)ethyl]-3-methylidene-2-piperidin-4-ylhepta-1,4-diene-1,7-diamine has a molecular weight of 391.58 g/mol, XLogP of 2.47, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4Z)-6-ethylimino-N'-[2-(4-fluoropiperidin-4-yl)ethyl]-3-methylidene-2-piperidin-4-ylhepta-1,4-diene-1,7-diamine is sourced from PubChem (CID 138711447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).