(6Z)-6-ethylidene-2-fluoro-N-methyl-4-[(2E,4E)-4-methyl-5-(4-piperidin-4-ylpentan-2-ylideneamino)hepta-2,4,6-trien-2-yl]cyclohexa-2,4-dien-1-imine;propane

C30H46FN3 — CID 153383278

IUPAC(6Z)-6-ethylidene-2-fluoro-N-methyl-4-[(2E,4E)-4-methyl-5-(4-piperidin-4-ylpentan-2-ylideneamino)hepta-2,4,6-trien-2-yl]cyclohexa-2,4-dien-1-imine;propane
SMILESC=CC(/N=C(\C)CC(C)C1CCNCC1)=C(C)\C=C(/C)C1=CC(=C/C)/C(=N/C)C(F)=C1.CCC
InChIInChI=1S/C27H38FN3.C3H8/c1-8-22-16-24(17-25(28)27(22)29-7)18(3)14-20(5)26(9-2)31-21(6)15-19(4)23-10-12-30-13-11-23;1-3-2/h8-9,14,16-17,19,23,30H,2,10-13,15H2,1,3-7H3;3H2,1-2H3/b18-14+,22-8-,26-20+,29-27-,31-21+;
InChIKeyKSNUWSVUYUGHLT-UGLBQXCESA-N
MW467.72 g/mol
LogP8.11
Rot. Bonds7

About (6Z)-6-ethylidene-2-fluoro-N-methyl-4-[(2E,4E)-4-methyl-5-(4-piperidin-4-ylpentan-2-ylideneamino)hepta-2,4,6-trien-2-yl]cyclohexa-2,4-dien-1-imine;propane

(6Z)-6-ethylidene-2-fluoro-N-methyl-4-[(2E,4E)-4-methyl-5-(4-piperidin-4-ylpentan-2-ylideneamino)hepta-2,4,6-trien-2-yl]cyclohexa-2,4-dien-1-imine;propane (PubChem CID 153383278) has the molecular formula C30H46FN3 and a molecular weight of 467.72 g/mol. Its IUPAC name is (6Z)-6-ethylidene-2-fluoro-N-methyl-4-[(2E,4E)-4-methyl-5-(4-piperidin-4-ylpentan-2-ylideneamino)hepta-2,4,6-trien-2-yl]cyclohexa-2,4-dien-1-imine;propane.

Molecular Properties

Compound Name(6Z)-6-ethylidene-2-fluoro-N-methyl-4-[(2E,4E)-4-methyl-5-(4-piperidin-4-ylpentan-2-ylideneamino)hepta-2,4,6-trien-2-yl]cyclohexa-2,4-dien-1-imine;propane
PubChem CID153383278
Molecular FormulaC30H46FN3
Molecular Weight467.72 g/mol
Exact Mass467.37
IUPAC Name(6Z)-6-ethylidene-2-fluoro-N-methyl-4-[(2E,4E)-4-methyl-5-(4-piperidin-4-ylpentan-2-ylideneamino)hepta-2,4,6-trien-2-yl]cyclohexa-2,4-dien-1-imine;propane
SMILESC=CC(/N=C(\C)CC(C)C1CCNCC1)=C(C)\C=C(/C)C1=CC(=C/C)/C(=N/C)C(F)=C1.CCC
InChIInChI=1S/C27H38FN3.C3H8/c1-8-22-16-24(17-25(28)27(22)29-7)18(3)14-20(5)26(9-2)31-21(6)15-19(4)23-10-12-30-13-11-23;1-3-2/h8-9,14,16-17,19,23,30H,2,10-13,15H2,1,3-7H3;3H2,1-2H3/b18-14+,22-8-,26-20+,29-27-,31-21+;
InChIKeyKSNUWSVUYUGHLT-UGLBQXCESA-N
XLogP8.11
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.72
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6Z)-6-ethylidene-2-fluoro-N-methyl-4-[(2E,4E)-4-methyl-5-(4-piperidin-4-ylpentan-2-ylideneamino)hepta-2,4,6-trien-2-yl]cyclohexa-2,4-dien-1-imine;propane with MolForge

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Related Compounds

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CID 71168163
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2-Ethylimino-5-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]pentan-1-amine
CID 123714233
(1Z,4Z)-6-ethylimino-N'-[2-(4-fluoropiperidin-4-yl)ethyl]-3-methylidene-2-piperidin-4-ylhepta-1,4-diene-1,7-diamine
CID 138711447
2-Ethylimino-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]hexan-1-amine
CID 167217054
(8aS)-N,N-diethyl-2-[(2R)-2-fluoro-2H-pyridin-5-ylidene]-3,4,4a,5,8,8a-hexahydro-1H-quinolin-6-amine
CID 173518247
(8R)-8-fluoro-11-methyl-2,3,4,4a,5,7,8,11a-octahydro-1H-pyrido[3,4-b][1]benzazepin-6-imine
CID 173911322
(6Z)-6-ethylidene-2-fluoro-N-methyl-4-[(2E,4E)-4-methyl-5-(4-piperidin-4-ylpentan-2-ylideneamino)hepta-2,4,6-trien-2-yl]cyclohexa-2,4-dien-1-imine
CID 153383279
1-[(3E)-5-fluoro-6-methylidene-3-(3-methyl-2-piperidin-4-yl-3,4,6,7-tetrahydropyrrolo[3,2-b]pyridin-5-ylidene)cyclohexa-1,4-dien-1-yl]-N-methylmethanimine
CID 153383620
N'-[(4S)-4-[(Z)-4-cyclohexa-1,5-dien-1-yl-2-(2,2-difluoroethyl)-4-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]iminobut-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine
CID 163248400
2,3,4,4a,5,6-hexahydro-1H-pyrido[3,4-b]indole
CID 69397600
(8S)-8-ethyl-5,11-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10-tetraene
CID 71192553

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-ethylidene-2-fluoro-N-methyl-4-[(2E,4E)-4-methyl-5-(4-piperidin-4-ylpentan-2-ylideneamino)hepta-2,4,6-trien-2-yl]cyclohexa-2,4-dien-1-imine;propane?
The IUPAC name of (6Z)-6-ethylidene-2-fluoro-N-methyl-4-[(2E,4E)-4-methyl-5-(4-piperidin-4-ylpentan-2-ylideneamino)hepta-2,4,6-trien-2-yl]cyclohexa-2,4-dien-1-imine;propane (CID 153383278) is (6Z)-6-ethylidene-2-fluoro-N-methyl-4-[(2E,4E)-4-methyl-5-(4-piperidin-4-ylpentan-2-ylideneamino)hepta-2,4,6-trien-2-yl]cyclohexa-2,4-dien-1-imine;propane.
What is the SMILES notation for (6Z)-6-ethylidene-2-fluoro-N-methyl-4-[(2E,4E)-4-methyl-5-(4-piperidin-4-ylpentan-2-ylideneamino)hepta-2,4,6-trien-2-yl]cyclohexa-2,4-dien-1-imine;propane?
The canonical SMILES for (6Z)-6-ethylidene-2-fluoro-N-methyl-4-[(2E,4E)-4-methyl-5-(4-piperidin-4-ylpentan-2-ylideneamino)hepta-2,4,6-trien-2-yl]cyclohexa-2,4-dien-1-imine;propane is C=CC(/N=C(\C)CC(C)C1CCNCC1)=C(C)\C=C(/C)C1=CC(=C/C)/C(=N/C)C(F)=C1.CCC.
What is the InChIKey of (6Z)-6-ethylidene-2-fluoro-N-methyl-4-[(2E,4E)-4-methyl-5-(4-piperidin-4-ylpentan-2-ylideneamino)hepta-2,4,6-trien-2-yl]cyclohexa-2,4-dien-1-imine;propane?
The InChIKey is KSNUWSVUYUGHLT-UGLBQXCESA-N. The full InChI is InChI=1S/C27H38FN3.C3H8/c1-8-22-16-24(17-25(28)27(22)29-7)18(3)14-20(5)26(9-2)31-21(6)15-19(4)23-10-12-30-13-11-23;1-3-2/h8-9,14,16-17,19,23,30H,2,10-13,15H2,1,3-7H3;3H2,1-2H3/b18-14+,22-8-,26-20+,29-27-,31-21+;.
What are the key properties of (6Z)-6-ethylidene-2-fluoro-N-methyl-4-[(2E,4E)-4-methyl-5-(4-piperidin-4-ylpentan-2-ylideneamino)hepta-2,4,6-trien-2-yl]cyclohexa-2,4-dien-1-imine;propane?
(6Z)-6-ethylidene-2-fluoro-N-methyl-4-[(2E,4E)-4-methyl-5-(4-piperidin-4-ylpentan-2-ylideneamino)hepta-2,4,6-trien-2-yl]cyclohexa-2,4-dien-1-imine;propane has a molecular weight of 467.72 g/mol, XLogP of 8.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-ethylidene-2-fluoro-N-methyl-4-[(2E,4E)-4-methyl-5-(4-piperidin-4-ylpentan-2-ylideneamino)hepta-2,4,6-trien-2-yl]cyclohexa-2,4-dien-1-imine;propane is sourced from PubChem (CID 153383278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).