(1E,3Z)-1-[4-[1-[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine

C20H30N6 — CID 130384553

IUPAC(1E,3Z)-1-[4-[1-[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine
SMILESC=N/C=C\N=C1/C=CC(C(C)N2CCN(/C(N)=C/C=C(/C)N)CC2)=CC1
InChIInChI=1S/C20H30N6/c1-16(21)4-9-20(22)26-14-12-25(13-15-26)17(2)18-5-7-19(8-6-18)24-11-10-23-3/h4-7,9-11,17H,3,8,12-15,21-22H2,1-2H3/b11-10-,16-4-,20-9+,24-19+
InChIKeyKHPAVHJTTZERRO-RBUMLSFFSA-N
MW354.50 g/mol
LogP2.15
Rot. Bonds6

About (1E,3Z)-1-[4-[1-[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine

(1E,3Z)-1-[4-[1-[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine (PubChem CID 130384553) has the molecular formula C20H30N6 and a molecular weight of 354.50 g/mol. Its IUPAC name is (1E,3Z)-1-[4-[1-[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3Z)-1-[4-[1-[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine
PubChem CID130384553
Molecular FormulaC20H30N6
Molecular Weight354.50 g/mol
Exact Mass354.25
IUPAC Name(1E,3Z)-1-[4-[1-[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine
SMILESC=N/C=C\N=C1/C=CC(C(C)N2CCN(/C(N)=C/C=C(/C)N)CC2)=CC1
InChIInChI=1S/C20H30N6/c1-16(21)4-9-20(22)26-14-12-25(13-15-26)17(2)18-5-7-19(8-6-18)24-11-10-23-3/h4-7,9-11,17H,3,8,12-15,21-22H2,1-2H3/b11-10-,16-4-,20-9+,24-19+
InChIKeyKHPAVHJTTZERRO-RBUMLSFFSA-N
XLogP2.15
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1E,3Z)-1-[4-[1-[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine with MolForge

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Related Compounds

4-fluoro-N-[(Z)-2-(methylideneamino)-2-(3-propan-2-ylpiperazin-1-yl)ethenyl]cyclohexa-2,4-dien-1-imine
CID 132195846
N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-[3-(trifluoromethyl)piperazin-1-yl]-1,2-dihydropyridin-5-amine
CID 168936923
N-[[5-fluoro-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-methyl-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168937072
(2E,4E)-N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-7-methyl-4-piperazin-1-ylnona-2,4,6-trien-3-amine
CID 168937126
N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-[2-(trifluoromethyl)piperazin-1-yl]-1,2-dihydropyridin-5-amine
CID 168937129
N-[[(4Z)-5-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168937242
N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-[3-(trifluoromethyl)piperazin-1-yl]-1,2-dihydropyridin-5-amine
CID 168937267
3-fluoro-2-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine
CID 176691486
(2E,4E,6E)-N-[[(4E)-4-butylidene-6-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-5,7-dimethyl-4-piperazin-1-ylnona-2,4,6-trien-3-amine
CID 176691520
(2E,4Z,6E)-5-fluoro-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine
CID 176691534
6-(4-methylpiperazin-1-yl)-11aH-benzo[b][1,4]benzodiazepine
CID 165619088
N-[[3-[(Z)-but-1-enyl]imino-6-fluoro-4-iminocyclohexa-1,5-dien-1-yl]methyl]-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine
CID 168936858

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-1-[4-[1-[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3Z)-1-[4-[1-[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine (CID 130384553) is (1E,3Z)-1-[4-[1-[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3Z)-1-[4-[1-[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3Z)-1-[4-[1-[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine is C=N/C=C\N=C1/C=CC(C(C)N2CCN(/C(N)=C/C=C(/C)N)CC2)=CC1.
What is the InChIKey of (1E,3Z)-1-[4-[1-[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine?
The InChIKey is KHPAVHJTTZERRO-RBUMLSFFSA-N. The full InChI is InChI=1S/C20H30N6/c1-16(21)4-9-20(22)26-14-12-25(13-15-26)17(2)18-5-7-19(8-6-18)24-11-10-23-3/h4-7,9-11,17H,3,8,12-15,21-22H2,1-2H3/b11-10-,16-4-,20-9+,24-19+.
What are the key properties of (1E,3Z)-1-[4-[1-[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine?
(1E,3Z)-1-[4-[1-[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine has a molecular weight of 354.50 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-[4-[1-[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine is sourced from PubChem (CID 130384553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).