(2E,4E,6E)-5,7-dimethyl-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylnona-2,4,6-trien-3-amine

C25H37N5 — CID 168936902

IUPAC(2E,4E,6E)-5,7-dimethyl-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylnona-2,4,6-trien-3-amine
SMILESC=N/C=C\N=C1\C=CC(CNC(=C/C)/C(=C(C)\C=C(/C)CC)N2CCNCC2)=CC1
InChIInChI=1S/C25H37N5/c1-6-20(3)18-21(4)25(30-16-14-27-15-17-30)24(7-2)29-19-22-8-10-23(11-9-22)28-13-12-26-5/h7-10,12-13,18,27,29H,5-6,11,14-17,19H2,1-4H3/b13-12-,20-18+,24-7+,25-21+,28-23-
InChIKeyBWBLTKOSZCUTSK-JFILGJAGSA-N
MW407.61 g/mol
LogP4.51
Rot. Bonds9

About (2E,4E,6E)-5,7-dimethyl-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylnona-2,4,6-trien-3-amine

(2E,4E,6E)-5,7-dimethyl-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylnona-2,4,6-trien-3-amine (PubChem CID 168936902) has the molecular formula C25H37N5 and a molecular weight of 407.61 g/mol. Its IUPAC name is (2E,4E,6E)-5,7-dimethyl-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylnona-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4E,6E)-5,7-dimethyl-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylnona-2,4,6-trien-3-amine
PubChem CID168936902
Molecular FormulaC25H37N5
Molecular Weight407.61 g/mol
Exact Mass407.30
IUPAC Name(2E,4E,6E)-5,7-dimethyl-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylnona-2,4,6-trien-3-amine
SMILESC=N/C=C\N=C1\C=CC(CNC(=C/C)/C(=C(C)\C=C(/C)CC)N2CCNCC2)=CC1
InChIInChI=1S/C25H37N5/c1-6-20(3)18-21(4)25(30-16-14-27-15-17-30)24(7-2)29-19-22-8-10-23(11-9-22)28-13-12-26-5/h7-10,12-13,18,27,29H,5-6,11,14-17,19H2,1-4H3/b13-12-,20-18+,24-7+,25-21+,28-23-
InChIKeyBWBLTKOSZCUTSK-JFILGJAGSA-N
XLogP4.51
TPSA52.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.61
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E,4E,6E)-5,7-dimethyl-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylnona-2,4,6-trien-3-amine with MolForge

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Launch Full Analysis

Related Compounds

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
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
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-[[6-chloro-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-fluoro-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168937038
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
N-[[(4E)-4-butylidene-6-chloro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168937088
N-[[(4E)-4-butylidene-6-chloro-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 168937108
4-(1,4-diazepan-1-yl)-N-[[(4E)-6-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine
CID 168937117
(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

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-5,7-dimethyl-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylnona-2,4,6-trien-3-amine?
The IUPAC name of (2E,4E,6E)-5,7-dimethyl-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylnona-2,4,6-trien-3-amine (CID 168936902) is (2E,4E,6E)-5,7-dimethyl-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylnona-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4E,6E)-5,7-dimethyl-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylnona-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4E,6E)-5,7-dimethyl-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylnona-2,4,6-trien-3-amine is C=N/C=C\N=C1\C=CC(CNC(=C/C)/C(=C(C)\C=C(/C)CC)N2CCNCC2)=CC1.
What is the InChIKey of (2E,4E,6E)-5,7-dimethyl-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylnona-2,4,6-trien-3-amine?
The InChIKey is BWBLTKOSZCUTSK-JFILGJAGSA-N. The full InChI is InChI=1S/C25H37N5/c1-6-20(3)18-21(4)25(30-16-14-27-15-17-30)24(7-2)29-19-22-8-10-23(11-9-22)28-13-12-26-5/h7-10,12-13,18,27,29H,5-6,11,14-17,19H2,1-4H3/b13-12-,20-18+,24-7+,25-21+,28-23-.
What are the key properties of (2E,4E,6E)-5,7-dimethyl-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylnona-2,4,6-trien-3-amine?
(2E,4E,6E)-5,7-dimethyl-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylnona-2,4,6-trien-3-amine has a molecular weight of 407.61 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-5,7-dimethyl-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-ylnona-2,4,6-trien-3-amine is sourced from PubChem (CID 168936902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).