(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

C29H43FN4 — CID 176691520

IUPAC(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
SMILESC/C=C\N=C1/C=C(CNC(=C/C)/C(=C(C)\C=C(/C)CC)N2CCNCC2)C(F)=C/C1=C\CCC
InChIInChI=1S/C29H43FN4/c1-7-11-12-24-19-26(30)25(20-28(24)32-13-8-2)21-33-27(10-4)29(23(6)18-22(5)9-3)34-16-14-31-15-17-34/h8,10,12-13,18-20,31,33H,7,9,11,14-17,21H2,1-6H3/b13-8-,22-18+,24-12+,27-10+,29-23+,32-28+
InChIKeyDAEWPCQWTZOFGZ-MJSHOIFMSA-N
MW466.69 g/mol
LogP6.51
Rot. Bonds10

About (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

(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 (PubChem CID 176691520) has the molecular formula C29H43FN4 and a molecular weight of 466.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176691520
Molecular FormulaC29H43FN4
Molecular Weight466.69 g/mol
Exact Mass466.35
IUPAC Name(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
SMILESC/C=C\N=C1/C=C(CNC(=C/C)/C(=C(C)\C=C(/C)CC)N2CCNCC2)C(F)=C/C1=C\CCC
InChIInChI=1S/C29H43FN4/c1-7-11-12-24-19-26(30)25(20-28(24)32-13-8-2)21-33-27(10-4)29(23(6)18-22(5)9-3)34-16-14-31-15-17-34/h8,10,12-13,18-20,31,33H,7,9,11,14-17,21H2,1-6H3/b13-8-,22-18+,24-12+,27-10+,29-23+,32-28+
InChIKeyDAEWPCQWTZOFGZ-MJSHOIFMSA-N
XLogP6.51
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.69
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(1E,3E)-N-[3-[[(E)-4-ethenylhex-4-en-3-ylidene]amino]prop-1-en-2-yl]-4-fluorohexa-1,3,5-trien-1-amine
CID 135161473
(2E)-N-[(4E)-5-[[(3E)-3,5-dimethylhexa-3,5-dien-2-ylidene]amino]-4-methylpenta-1,4-dien-2-yl]-2-ethenyl-4-fluoropenta-2,4-dien-1-amine
CID 137465231
(2E)-2-ethenyl-4-fluoro-N-[(4E)-4-methyl-5-[[(E)-3-methylpent-3-en-2-ylidene]amino]penta-1,4-dien-2-yl]penta-2,4-dien-1-amine
CID 137465238
(3Z,5Z)-N-[(2E,4E,6E)-7-fluoro-4,8-dimethyl-2-[(6E)-5-methylidene-6-[(E)-2-(6,7,8,9-tetrahydro-4H-pyrazino[1,2-a]pyrimidin-2-yl)but-2-enylidene]-2-pyridinyl]nona-2,4,6,8-tetraen-3-yl]hepta-3,5-dien-2-imine
CID 156403874
(E,3E)-N-[(E)-but-1-enyl]-3-[1-(2,5-dimethylpiperazin-1-yl)ethylidene]-4-(trifluoromethyl)hex-4-en-2-imine;(2E,4E)-2-[(E)-2-methylpent-1-enyl]hepta-2,4-dienenitrile
CID 168186095
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
N-[[(4E)-6-chloro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-3-fluoro-1,2-dihydropyridin-5-amine
CID 168936949
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C\N=C1/C=C(CNC(=C/C)/C(=C(C)\C=C(/C)CC)N2CCNCC2)C(F)=C/C1=C\CCC.
What is the InChIKey of (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?
The InChIKey is DAEWPCQWTZOFGZ-MJSHOIFMSA-N. The full InChI is InChI=1S/C29H43FN4/c1-7-11-12-24-19-26(30)25(20-28(24)32-13-8-2)21-33-27(10-4)29(23(6)18-22(5)9-3)34-16-14-31-15-17-34/h8,10,12-13,18-20,31,33H,7,9,11,14-17,21H2,1-6H3/b13-8-,22-18+,24-12+,27-10+,29-23+,32-28+.
What are the key properties of (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?
(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 has a molecular weight of 466.69 g/mol, XLogP of 6.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176691520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).