(5E)-N-ethyl-3,3-dimethyl-4-methylidene-6-(4-piperazin-1-ylpiperidin-1-yl)octa-1,5-dien-2-amine

C22H40N4 — CID 167272891

IUPAC(5E)-N-ethyl-3,3-dimethyl-4-methylidene-6-(4-piperazin-1-ylpiperidin-1-yl)octa-1,5-dien-2-amine
SMILESC=C(/C=C(\CC)N1CCC(N2CCNCC2)CC1)C(C)(C)C(=C)NCC
InChIInChI=1S/C22H40N4/c1-7-20(17-18(3)22(5,6)19(4)24-8-2)25-13-9-21(10-14-25)26-15-11-23-12-16-26/h17,21,23-24H,3-4,7-16H2,1-2,5-6H3/b20-17+
InChIKeyYKWNWSIYJOWAAB-LVZFUZTISA-N
MW360.59 g/mol
LogP3.36
Rot. Bonds8

About (5E)-N-ethyl-3,3-dimethyl-4-methylidene-6-(4-piperazin-1-ylpiperidin-1-yl)octa-1,5-dien-2-amine

(5E)-N-ethyl-3,3-dimethyl-4-methylidene-6-(4-piperazin-1-ylpiperidin-1-yl)octa-1,5-dien-2-amine (PubChem CID 167272891) has the molecular formula C22H40N4 and a molecular weight of 360.59 g/mol. Its IUPAC name is (5E)-N-ethyl-3,3-dimethyl-4-methylidene-6-(4-piperazin-1-ylpiperidin-1-yl)octa-1,5-dien-2-amine.

Molecular Properties

Compound Name(5E)-N-ethyl-3,3-dimethyl-4-methylidene-6-(4-piperazin-1-ylpiperidin-1-yl)octa-1,5-dien-2-amine
PubChem CID167272891
Molecular FormulaC22H40N4
Molecular Weight360.59 g/mol
Exact Mass360.33
IUPAC Name(5E)-N-ethyl-3,3-dimethyl-4-methylidene-6-(4-piperazin-1-ylpiperidin-1-yl)octa-1,5-dien-2-amine
SMILESC=C(/C=C(\CC)N1CCC(N2CCNCC2)CC1)C(C)(C)C(=C)NCC
InChIInChI=1S/C22H40N4/c1-7-20(17-18(3)22(5,6)19(4)24-8-2)25-13-9-21(10-14-25)26-15-11-23-12-16-26/h17,21,23-24H,3-4,7-16H2,1-2,5-6H3/b20-17+
InChIKeyYKWNWSIYJOWAAB-LVZFUZTISA-N
XLogP3.36
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.59
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

5-Fluoro-1'-(piperidin-2-ylmethyl)-1-prop-1-en-2-ylspiro[2,6-dihydrocyclohepta[b]pyrrole-3,4'-piperidine]
CID 143498354
4-[4-(4-Amino-2-fluorocyclohexa-1,3-dien-1-yl)piperazin-1-yl]-3-methylpiperidin-3-amine
CID 177355020
N-[(5Z)-6-(aminomethyl)-3-methyl-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]-1-methylpiperidin-4-amine
CID 88905238
N-[(3Z)-3-tert-butyl-6-methylhepta-1,3,5-trien-2-yl]piperidin-4-amine
CID 88957767
N-[(5Z,6E)-6-(aminomethylidene)-3-[3-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085391
(3Z)-3-tert-butyl-6-methyl-N-(2-piperidin-1-ylethyl)hepta-1,3,5-trien-2-amine
CID 89355298
N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-1-methylpiperidin-4-amine
CID 126724696
N,N-dimethyl-2-(2-methyl-5,7,8,8a-tetrahydro-1H-1,6-naphthyridin-6-yl)ethanamine
CID 134406808
1-(3,4-Dimethylcyclohexa-1,3-dien-1-yl)piperazine;ethane
CID 141806331
ethane;N-ethyl-4-methyl-N-(2-piperazin-1-ylethyl)cyclohexa-1,3-dien-1-amine
CID 142482549
4,4-dimethyl-N-[2-[4-[(2E)-4-methylpenta-2,4-dienyl]piperazin-1-yl]ethyl]pent-1-en-2-amine
CID 142510814
(3E,5Z)-4-tert-butyl-N-(3-piperidin-1-ylpropyl)hepta-1,3,5-trien-2-amine
CID 142817835

Frequently Asked Questions

What is the IUPAC name of (5E)-N-ethyl-3,3-dimethyl-4-methylidene-6-(4-piperazin-1-ylpiperidin-1-yl)octa-1,5-dien-2-amine?
The IUPAC name of (5E)-N-ethyl-3,3-dimethyl-4-methylidene-6-(4-piperazin-1-ylpiperidin-1-yl)octa-1,5-dien-2-amine (CID 167272891) is (5E)-N-ethyl-3,3-dimethyl-4-methylidene-6-(4-piperazin-1-ylpiperidin-1-yl)octa-1,5-dien-2-amine.
What is the SMILES notation for (5E)-N-ethyl-3,3-dimethyl-4-methylidene-6-(4-piperazin-1-ylpiperidin-1-yl)octa-1,5-dien-2-amine?
The canonical SMILES for (5E)-N-ethyl-3,3-dimethyl-4-methylidene-6-(4-piperazin-1-ylpiperidin-1-yl)octa-1,5-dien-2-amine is C=C(/C=C(\CC)N1CCC(N2CCNCC2)CC1)C(C)(C)C(=C)NCC.
What is the InChIKey of (5E)-N-ethyl-3,3-dimethyl-4-methylidene-6-(4-piperazin-1-ylpiperidin-1-yl)octa-1,5-dien-2-amine?
The InChIKey is YKWNWSIYJOWAAB-LVZFUZTISA-N. The full InChI is InChI=1S/C22H40N4/c1-7-20(17-18(3)22(5,6)19(4)24-8-2)25-13-9-21(10-14-25)26-15-11-23-12-16-26/h17,21,23-24H,3-4,7-16H2,1-2,5-6H3/b20-17+.
What are the key properties of (5E)-N-ethyl-3,3-dimethyl-4-methylidene-6-(4-piperazin-1-ylpiperidin-1-yl)octa-1,5-dien-2-amine?
(5E)-N-ethyl-3,3-dimethyl-4-methylidene-6-(4-piperazin-1-ylpiperidin-1-yl)octa-1,5-dien-2-amine has a molecular weight of 360.59 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-N-ethyl-3,3-dimethyl-4-methylidene-6-(4-piperazin-1-ylpiperidin-1-yl)octa-1,5-dien-2-amine is sourced from PubChem (CID 167272891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).