2-[4-[3-[(3E,5E,6E)-5-but-3-en-2-ylidene-7-cyclopropyl-2,8-dimethyl-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-1-cyclobutylidene-N-methylethanamine

C41H62N2 — CID 134343705

IUPAC2-[4-[3-[(3E,5E,6E)-5-but-3-en-2-ylidene-7-cyclopropyl-2,8-dimethyl-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-1-cyclobutylidene-N-methylethanamine
SMILESC=C/C(C)=C(\C=C(/C(C)CC)C1CC1)C(/CCC)=C(/c1cc(C2CCN(CC(NC)=C3CCC3)CC2)ccc1C)C(C)C
InChIInChI=1S/C41H62N2/c1-10-14-36(38(30(7)12-3)26-37(29(6)11-2)33-19-20-33)41(28(4)5)39-25-35(18-17-31(39)8)32-21-23-43(24-22-32)27-40(42-9)34-15-13-16-34/h12,17-18,25-26,28-29,32-33,42H,3,10-11,13-16,19-24,27H2,1-2,4-9H3/b37-26+,38-30+,41-36+
InChIKeyFMGOJYIJGXMQQG-OWUASLCISA-N
MW582.96 g/mol
LogP10.93
Rot. Bonds14

About 2-[4-[3-[(3E,5E,6E)-5-but-3-en-2-ylidene-7-cyclopropyl-2,8-dimethyl-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-1-cyclobutylidene-N-methylethanamine

2-[4-[3-[(3E,5E,6E)-5-but-3-en-2-ylidene-7-cyclopropyl-2,8-dimethyl-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-1-cyclobutylidene-N-methylethanamine (PubChem CID 134343705) has the molecular formula C41H62N2 and a molecular weight of 582.96 g/mol. Its IUPAC name is 2-[4-[3-[(3E,5E,6E)-5-but-3-en-2-ylidene-7-cyclopropyl-2,8-dimethyl-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-1-cyclobutylidene-N-methylethanamine.

Molecular Properties

Compound Name2-[4-[3-[(3E,5E,6E)-5-but-3-en-2-ylidene-7-cyclopropyl-2,8-dimethyl-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-1-cyclobutylidene-N-methylethanamine
PubChem CID134343705
Molecular FormulaC41H62N2
Molecular Weight582.96 g/mol
Exact Mass582.49
IUPAC Name2-[4-[3-[(3E,5E,6E)-5-but-3-en-2-ylidene-7-cyclopropyl-2,8-dimethyl-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-1-cyclobutylidene-N-methylethanamine
SMILESC=C/C(C)=C(\C=C(/C(C)CC)C1CC1)C(/CCC)=C(/c1cc(C2CCN(CC(NC)=C3CCC3)CC2)ccc1C)C(C)C
InChIInChI=1S/C41H62N2/c1-10-14-36(38(30(7)12-3)26-37(29(6)11-2)33-19-20-33)41(28(4)5)39-25-35(18-17-31(39)8)32-21-23-43(24-22-32)27-40(42-9)34-15-13-16-34/h12,17-18,25-26,28-29,32-33,42H,3,10-11,13-16,19-24,27H2,1-2,4-9H3/b37-26+,38-30+,41-36+
InChIKeyFMGOJYIJGXMQQG-OWUASLCISA-N
XLogP10.93
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.96
LogP ≤ 510.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[3-[(3E,5E,6E)-5-but-3-en-2-ylidene-7-cyclopropyl-2,8-dimethyl-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-1-cyclobutylidene-N-methylethanamine with MolForge

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Related Compounds

2-(methylamino)-1-[4-[4-methyl-3-[(3E,5E,6Z)-2,7,8-trimethyl-5-(3-methylbut-3-en-2-ylidene)-4-propyldeca-3,6-dien-3-yl]phenyl]piperidin-1-yl]ethanone
CID 142302499
2-[4-[3-[(3E,5E,6E)-5-ethylidene-7-(2-hydroxypropan-2-yl)-8-imino-2-methyl-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]acetamide;methanamine
CID 145432020
acetylene;(Z)-N-methyl-1-[4-[3-propan-2-yl-2-[(3E,5Z)-3,6,7-trimethylnona-1,3,5-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]but-2-en-2-amine
CID 142302471
N-[(4Z,6E,7E)-6-ethylidene-9-methyl-8-[2-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-7-propyldeca-4,7-dien-3-ylidene]ethanimidamide
CID 145432400
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-[3-[(E)-4-[(4E,6E)-4-methoxy-9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl]-2-methylhept-3-en-3-yl]-4-methylphenyl]piperidin-1-yl]ethanone
CID 145431902
(2Z,4E)-2-methyl-4-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-3-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]cyclonona-2,4-dien-1-imine
CID 145432112
6-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]-4-(trifluoromethyl)-9,9a-dihydro-8H-cycloocta[d]imidazole
CID 162607138
N,N-dimethyl-2-[4-[3-propan-2-yl-2-[(3E,5Z)-2,3,6,7-tetramethylnona-1,3,5-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]acetamide
CID 142302384
4-(3-ethyl-4-prop-1-en-2-ylphenyl)-1-[[4-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methyl]piperidine
CID 167257463
2-[(3E,5Z)-6,7-dimethylnona-1,3,5-trien-4-yl]-3-ethyl-5-(1-methylpiperidin-4-yl)-1H-indole
CID 142302612
1-prop-2-enyl-4-(6,7,8,9-tetrahydrodibenzofuran-2-yl)piperidine
CID 23468917
2-N-ethenyl-5-N-[[2-ethenyl-5-[1-[(3-fluoro-5-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-5-N-methylhex-1-ene-2,5-diamine
CID 167257666

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(3E,5E,6E)-5-but-3-en-2-ylidene-7-cyclopropyl-2,8-dimethyl-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-1-cyclobutylidene-N-methylethanamine?
The IUPAC name of 2-[4-[3-[(3E,5E,6E)-5-but-3-en-2-ylidene-7-cyclopropyl-2,8-dimethyl-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-1-cyclobutylidene-N-methylethanamine (CID 134343705) is 2-[4-[3-[(3E,5E,6E)-5-but-3-en-2-ylidene-7-cyclopropyl-2,8-dimethyl-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-1-cyclobutylidene-N-methylethanamine.
What is the SMILES notation for 2-[4-[3-[(3E,5E,6E)-5-but-3-en-2-ylidene-7-cyclopropyl-2,8-dimethyl-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-1-cyclobutylidene-N-methylethanamine?
The canonical SMILES for 2-[4-[3-[(3E,5E,6E)-5-but-3-en-2-ylidene-7-cyclopropyl-2,8-dimethyl-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-1-cyclobutylidene-N-methylethanamine is C=C/C(C)=C(\C=C(/C(C)CC)C1CC1)C(/CCC)=C(/c1cc(C2CCN(CC(NC)=C3CCC3)CC2)ccc1C)C(C)C.
What is the InChIKey of 2-[4-[3-[(3E,5E,6E)-5-but-3-en-2-ylidene-7-cyclopropyl-2,8-dimethyl-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-1-cyclobutylidene-N-methylethanamine?
The InChIKey is FMGOJYIJGXMQQG-OWUASLCISA-N. The full InChI is InChI=1S/C41H62N2/c1-10-14-36(38(30(7)12-3)26-37(29(6)11-2)33-19-20-33)41(28(4)5)39-25-35(18-17-31(39)8)32-21-23-43(24-22-32)27-40(42-9)34-15-13-16-34/h12,17-18,25-26,28-29,32-33,42H,3,10-11,13-16,19-24,27H2,1-2,4-9H3/b37-26+,38-30+,41-36+.
What are the key properties of 2-[4-[3-[(3E,5E,6E)-5-but-3-en-2-ylidene-7-cyclopropyl-2,8-dimethyl-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-1-cyclobutylidene-N-methylethanamine?
2-[4-[3-[(3E,5E,6E)-5-but-3-en-2-ylidene-7-cyclopropyl-2,8-dimethyl-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-1-cyclobutylidene-N-methylethanamine has a molecular weight of 582.96 g/mol, XLogP of 10.93, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(3E,5E,6E)-5-but-3-en-2-ylidene-7-cyclopropyl-2,8-dimethyl-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-1-cyclobutylidene-N-methylethanamine is sourced from PubChem (CID 134343705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).