1-N,2-N-dimethyl-4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine;ethane

C16H28N4 — CID 145023390

IUPAC1-N,2-N-dimethyl-4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine;ethane
SMILESC/N=C1\C=CC(C(C)N2CCNCC2)=C\C1=N/C.CC
InChIInChI=1S/C14H22N4.C2H6/c1-11(18-8-6-17-7-9-18)12-4-5-13(15-2)14(10-12)16-3;1-2/h4-5,10-11,17H,6-9H2,1-3H3;1-2H3/b15-13+,16-14+;
InChIKeyISAYTZYMTBJLHD-ACJWTMPUSA-N
MW276.43 g/mol
LogP1.94
Rot. Bonds2

About 1-N,2-N-dimethyl-4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine;ethane

1-N,2-N-dimethyl-4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine;ethane (PubChem CID 145023390) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is 1-N,2-N-dimethyl-4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine;ethane.

Molecular Properties

Compound Name1-N,2-N-dimethyl-4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine;ethane
PubChem CID145023390
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name1-N,2-N-dimethyl-4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine;ethane
SMILESC/N=C1\C=CC(C(C)N2CCNCC2)=C\C1=N/C.CC
InChIInChI=1S/C14H22N4.C2H6/c1-11(18-8-6-17-7-9-18)12-4-5-13(15-2)14(10-12)16-3;1-2/h4-5,10-11,17H,6-9H2,1-3H3;1-2H3/b15-13+,16-14+;
InChIKeyISAYTZYMTBJLHD-ACJWTMPUSA-N
XLogP1.94
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N',N'-diethyl-N-[[1-[1-(4-fluoro-6-iminocyclohexa-2,4-dien-1-yl)-3-methylbut-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine
CID 129280133
N-[[(4E)-6-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-3-methyl-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168936916
3-(difluoromethyl)-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 168936998
N-[[(4E)-2-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 168937047
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
4-(3-methylpiperazin-1-yl)-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-5-amine
CID 168937136
N-[[(4E)-4-butylidene-6-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine
CID 168937230
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
N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168937316

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-dimethyl-4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine;ethane?
The IUPAC name of 1-N,2-N-dimethyl-4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine;ethane (CID 145023390) is 1-N,2-N-dimethyl-4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine;ethane.
What is the SMILES notation for 1-N,2-N-dimethyl-4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine;ethane?
The canonical SMILES for 1-N,2-N-dimethyl-4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine;ethane is C/N=C1\C=CC(C(C)N2CCNCC2)=C\C1=N/C.CC.
What is the InChIKey of 1-N,2-N-dimethyl-4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine;ethane?
The InChIKey is ISAYTZYMTBJLHD-ACJWTMPUSA-N. The full InChI is InChI=1S/C14H22N4.C2H6/c1-11(18-8-6-17-7-9-18)12-4-5-13(15-2)14(10-12)16-3;1-2/h4-5,10-11,17H,6-9H2,1-3H3;1-2H3/b15-13+,16-14+;.
What are the key properties of 1-N,2-N-dimethyl-4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine;ethane?
1-N,2-N-dimethyl-4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine;ethane has a molecular weight of 276.43 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-dimethyl-4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine;ethane is sourced from PubChem (CID 145023390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).