(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

C28H41FN4 — CID 168937126

IUPAC(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
SMILESC/C=C\N=C1/C=C(CNC(=C/C)/C(=C\C=C(C)CC)N2CCNCC2)C=C(F)/C1=C\CCC
InChIInChI=1S/C28H41FN4/c1-6-10-11-24-25(29)19-23(20-27(24)31-14-7-2)21-32-26(9-4)28(13-12-22(5)8-3)33-17-15-30-16-18-33/h7,9,11-14,19-20,30,32H,6,8,10,15-18,21H2,1-5H3/b14-7-,22-12?,24-11+,26-9+,28-13+,31-27+
InChIKeyUVDZWFKMWICPAL-KGOUBYFOSA-N
MW452.66 g/mol
LogP6.12
Rot. Bonds10

About (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

(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 (PubChem CID 168937126) has the molecular formula C28H41FN4 and a molecular weight of 452.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168937126
Molecular FormulaC28H41FN4
Molecular Weight452.66 g/mol
Exact Mass452.33
IUPAC Name(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
SMILESC/C=C\N=C1/C=C(CNC(=C/C)/C(=C\C=C(C)CC)N2CCNCC2)C=C(F)/C1=C\CCC
InChIInChI=1S/C28H41FN4/c1-6-10-11-24-25(29)19-23(20-27(24)31-14-7-2)21-32-26(9-4)28(13-12-22(5)8-3)33-17-15-30-16-18-33/h7,9,11-14,19-20,30,32H,6,8,10,15-18,21H2,1-5H3/b14-7-,22-12?,24-11+,26-9+,28-13+,31-27+
InChIKeyUVDZWFKMWICPAL-KGOUBYFOSA-N
XLogP6.12
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 56.12
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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C\N=C1/C=C(CNC(=C/C)/C(=C\C=C(C)CC)N2CCNCC2)C=C(F)/C1=C\CCC.
What is the InChIKey of (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?
The InChIKey is UVDZWFKMWICPAL-KGOUBYFOSA-N. The full InChI is InChI=1S/C28H41FN4/c1-6-10-11-24-25(29)19-23(20-27(24)31-14-7-2)21-32-26(9-4)28(13-12-22(5)8-3)33-17-15-30-16-18-33/h7,9,11-14,19-20,30,32H,6,8,10,15-18,21H2,1-5H3/b14-7-,22-12?,24-11+,26-9+,28-13+,31-27+.
What are the key properties of (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?
(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 has a molecular weight of 452.66 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168937126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).