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

C36H56N2O — CID 142302499

IUPAC2-(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
SMILESC=C(C)/C(C)=C(\C=C(\C)C(C)CC)C(/CCC)=C(/c1cc(C2CCN(C(=O)CNC)CC2)ccc1C)C(C)C
InChIInChI=1S/C36H56N2O/c1-12-14-32(34(29(10)24(3)4)21-28(9)26(7)13-2)36(25(5)6)33-22-31(16-15-27(33)8)30-17-19-38(20-18-30)35(39)23-37-11/h15-16,21-22,25-26,30,37H,3,12-14,17-20,23H2,1-2,4-11H3/b28-21-,34-29+,36-32+
InChIKeyQLTTZIBCPMSHRP-KKMUCIHCSA-N
MW532.86 g/mol
LogP9.02
Rot. Bonds12

About 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

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 (PubChem CID 142302499) has the molecular formula C36H56N2O and a molecular weight of 532.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID142302499
Molecular FormulaC36H56N2O
Molecular Weight532.86 g/mol
Exact Mass532.44
IUPAC Name2-(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
SMILESC=C(C)/C(C)=C(\C=C(\C)C(C)CC)C(/CCC)=C(/c1cc(C2CCN(C(=O)CNC)CC2)ccc1C)C(C)C
InChIInChI=1S/C36H56N2O/c1-12-14-32(34(29(10)24(3)4)21-28(9)26(7)13-2)36(25(5)6)33-22-31(16-15-27(33)8)30-17-19-38(20-18-30)35(39)23-37-11/h15-16,21-22,25-26,30,37H,3,12-14,17-20,23H2,1-2,4-11H3/b28-21-,34-29+,36-32+
InChIKeyQLTTZIBCPMSHRP-KKMUCIHCSA-N
XLogP9.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.86
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
1-[4-[2-[(3E,5Z)-6,7-dimethylnona-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile
CID 142302558
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
2-(methylamino)-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 59542495
1-[4-(3-methoxyphenyl)piperidin-1-yl]-2-(methylamino)ethanone
CID 110460440
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-[4-(1-hydroxyethyl)piperidin-1-yl]-2-(methylamino)ethanone
CID 103810252
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
2-(dimethylamino)-1-[4-[2-[(3E,5E,7R)-6-methoxy-7-methylnona-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
CID 134343693
1-[4-[4-(2-methylpropyl)phenyl]piperidin-1-yl]pentan-1-one
CID 171554333
N-[3-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide
CID 51327520
2-[(3E,5Z)-6,7-dimethylnona-1,3,5-trien-4-yl]-3-ethyl-5-(1-methylpiperidin-4-yl)-1H-indole
CID 142302612

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)/C(C)=C(\C=C(\C)C(C)CC)C(/CCC)=C(/c1cc(C2CCN(C(=O)CNC)CC2)ccc1C)C(C)C.
What is the InChIKey of 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?
The InChIKey is QLTTZIBCPMSHRP-KKMUCIHCSA-N. The full InChI is InChI=1S/C36H56N2O/c1-12-14-32(34(29(10)24(3)4)21-28(9)26(7)13-2)36(25(5)6)33-22-31(16-15-27(33)8)30-17-19-38(20-18-30)35(39)23-37-11/h15-16,21-22,25-26,30,37H,3,12-14,17-20,23H2,1-2,4-11H3/b28-21-,34-29+,36-32+.
What are the key properties of 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?
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 has a molecular weight of 532.86 g/mol, XLogP of 9.02, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142302499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).