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

C34H56N4O2 — CID 145432020

IUPAC2-[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
SMILESCN.[H]/N=C(CC)/C(=C\C(=C/C)\C(CCC)=C(\c1cc(C2CCN(CC(N)=O)CC2)ccc1C)C(C)C)C(C)(C)O
InChIInChI=1S/C33H51N3O2.CH5N/c1-9-12-27(24(10-2)20-29(30(34)11-3)33(7,8)38)32(22(4)5)28-19-26(14-13-23(28)6)25-15-17-36(18-16-25)21-31(35)37;1-2/h10,13-14,19-20,22,25,34,38H,9,11-12,15-18,21H2,1-8H3,(H2,35,37);2H2,1H3/b24-10+,29-20+,32-27+,34-30+;
InChIKeyWUDPSVBFVKOBRB-REFUVIDHSA-N
MW552.85 g/mol
LogP6.52
Rot. Bonds12

About 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

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 (PubChem CID 145432020) has the molecular formula C34H56N4O2 and a molecular weight of 552.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID145432020
Molecular FormulaC34H56N4O2
Molecular Weight552.85 g/mol
Exact Mass552.44
IUPAC Name2-[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
SMILESCN.[H]/N=C(CC)/C(=C\C(=C/C)\C(CCC)=C(\c1cc(C2CCN(CC(N)=O)CC2)ccc1C)C(C)C)C(C)(C)O
InChIInChI=1S/C33H51N3O2.CH5N/c1-9-12-27(24(10-2)20-29(30(34)11-3)33(7,8)38)32(22(4)5)28-19-26(14-13-23(28)6)25-15-17-36(18-16-25)21-31(35)37;1-2/h10,13-14,19-20,22,25,34,38H,9,11-12,15-18,21H2,1-8H3,(H2,35,37);2H2,1H3/b24-10+,29-20+,32-27+,34-30+;
InChIKeyWUDPSVBFVKOBRB-REFUVIDHSA-N
XLogP6.52
TPSA116.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.85
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(2E,4E)-6-imino-5-methoxyocta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
CID 145432116
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-[4-(4-amino-2-methylphenyl)piperidin-1-yl]acetamide
CID 57416139
cis-(1R,2S)-N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(3,4-dimethylphenyl)cyclopropane-1-carboxamide
CID 95589019
(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
2-[4-[2-[(2Z)-1-amino-2-(1-aminoethylidene)-4-pyridinyl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]acetamide
CID 142594524
2-methyl-5-piperidin-4-ylbenzamide
CID 175991950
2-[4-[2-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]acetamide
CID 170760467
2-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]acetamide
CID 142593912

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN.[H]/N=C(CC)/C(=C\C(=C/C)\C(CCC)=C(\c1cc(C2CCN(CC(N)=O)CC2)ccc1C)C(C)C)C(C)(C)O.
What is the InChIKey of 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?
The InChIKey is WUDPSVBFVKOBRB-REFUVIDHSA-N. The full InChI is InChI=1S/C33H51N3O2.CH5N/c1-9-12-27(24(10-2)20-29(30(34)11-3)33(7,8)38)32(22(4)5)28-19-26(14-13-23(28)6)25-15-17-36(18-16-25)21-31(35)37;1-2/h10,13-14,19-20,22,25,34,38H,9,11-12,15-18,21H2,1-8H3,(H2,35,37);2H2,1H3/b24-10+,29-20+,32-27+,34-30+;.
What are the key properties of 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?
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 has a molecular weight of 552.85 g/mol, XLogP of 6.52, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145432020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).