4-heptyl-3-[methyl-[2-(methylamino)ethyl]amino]benzaldehyde;2-methylbuta-1,3-diene;1-[4-morpholin-4-yl-3-[[(E)-pent-2-en-3-yl]oxymethyl]phenyl]pyrrolidin-2-one

C43H66N4O4 — CID 143093967

IUPAC4-heptyl-3-[methyl-[2-(methylamino)ethyl]amino]benzaldehyde;2-methylbuta-1,3-diene;1-[4-morpholin-4-yl-3-[[(E)-pent-2-en-3-yl]oxymethyl]phenyl]pyrrolidin-2-one
SMILESC/C=C(\CC)OCc1cc(N2CCCC2=O)ccc1N1CCOCC1.C=CC(=C)C.CCCCCCCc1ccc(C=O)cc1N(C)CCNC
InChIInChI=1S/C20H28N2O3.C18H30N2O.C5H8/c1-3-18(4-2)25-15-16-14-17(22-9-5-6-20(22)23)7-8-19(16)21-10-12-24-13-11-21;1-4-5-6-7-8-9-17-11-10-16(15-21)14-18(17)20(3)13-12-19-2;1-4-5(2)3/h3,7-8,14H,4-6,9-13,15H2,1-2H3;10-11,14-15,19H,4-9,12-13H2,1-3H3;4H,1-2H2,3H3/b18-3+;;
InChIKeyOHERYMDBDKBOFP-CRLFTPMMSA-N
MW703.02 g/mol
LogP8.90
Rot. Bonds18

About 4-heptyl-3-[methyl-[2-(methylamino)ethyl]amino]benzaldehyde;2-methylbuta-1,3-diene;1-[4-morpholin-4-yl-3-[[(E)-pent-2-en-3-yl]oxymethyl]phenyl]pyrrolidin-2-one

4-heptyl-3-[methyl-[2-(methylamino)ethyl]amino]benzaldehyde;2-methylbuta-1,3-diene;1-[4-morpholin-4-yl-3-[[(E)-pent-2-en-3-yl]oxymethyl]phenyl]pyrrolidin-2-one (PubChem CID 143093967) has the molecular formula C43H66N4O4 and a molecular weight of 703.02 g/mol. Its IUPAC name is 4-heptyl-3-[methyl-[2-(methylamino)ethyl]amino]benzaldehyde;2-methylbuta-1,3-diene;1-[4-morpholin-4-yl-3-[[(E)-pent-2-en-3-yl]oxymethyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-heptyl-3-[methyl-[2-(methylamino)ethyl]amino]benzaldehyde;2-methylbuta-1,3-diene;1-[4-morpholin-4-yl-3-[[(E)-pent-2-en-3-yl]oxymethyl]phenyl]pyrrolidin-2-one
PubChem CID143093967
Molecular FormulaC43H66N4O4
Molecular Weight703.02 g/mol
Exact Mass702.51
IUPAC Name4-heptyl-3-[methyl-[2-(methylamino)ethyl]amino]benzaldehyde;2-methylbuta-1,3-diene;1-[4-morpholin-4-yl-3-[[(E)-pent-2-en-3-yl]oxymethyl]phenyl]pyrrolidin-2-one
SMILESC/C=C(\CC)OCc1cc(N2CCCC2=O)ccc1N1CCOCC1.C=CC(=C)C.CCCCCCCc1ccc(C=O)cc1N(C)CCNC
InChIInChI=1S/C20H28N2O3.C18H30N2O.C5H8/c1-3-18(4-2)25-15-16-14-17(22-9-5-6-20(22)23)7-8-19(16)21-10-12-24-13-11-21;1-4-5-6-7-8-9-17-11-10-16(15-21)14-18(17)20(3)13-12-19-2;1-4-5(2)3/h3,7-8,14H,4-6,9-13,15H2,1-2H3;10-11,14-15,19H,4-9,12-13H2,1-3H3;4H,1-2H2,3H3/b18-3+;;
InChIKeyOHERYMDBDKBOFP-CRLFTPMMSA-N
XLogP8.90
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.02
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-heptyl-3-[methyl-[2-(methylamino)ethyl]amino]benzaldehyde;2-methylbuta-1,3-diene;1-[4-morpholin-4-yl-3-[[(E)-pent-2-en-3-yl]oxymethyl]phenyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[4-morpholin-4-yl-3-[[(E)-pent-2-en-3-yl]oxymethyl]phenyl]pyrrolidin-2-one
CID 143093968
1-[3-(methoxymethyl)-4-morpholin-4-ylphenyl]pyrrolidin-2-one
CID 59165535
ethane;1-[3-[(3-fluoro-4-methylphenoxy)methyl]-4-morpholin-4-ylphenyl]pyrrolidin-2-one
CID 143410224
3-[1-[3-fluoro-4-[[2-(1,4-oxazepan-4-yl)-5-pyrrolidin-1-ylphenyl]methoxy]phenyl]ethenyl-methylamino]-4-nonylbenzoic acid
CID 142999578
3-[(7Z,9Z)-10-but-1-en-2-yl-1-oxa-4-azacycloundeca-7,9-dien-4-yl]-4-pentylbenzaldehyde
CID 143093672
1-(4-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 102501069
1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(2-oxopiperidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 16729588
1-[3-(butylamino)phenyl]pyrrolidin-2-one
CID 28680112
(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46689489
(2R)-N-(4-morpholin-4-ylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]propanamide
CID 25408427
1-[3-butyl-4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]imidazolidine-2,4-dione
CID 70510416
[2-oxo-2-(pentylamino)ethyl] 2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetate
CID 38901895

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-3-[methyl-[2-(methylamino)ethyl]amino]benzaldehyde;2-methylbuta-1,3-diene;1-[4-morpholin-4-yl-3-[[(E)-pent-2-en-3-yl]oxymethyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 4-heptyl-3-[methyl-[2-(methylamino)ethyl]amino]benzaldehyde;2-methylbuta-1,3-diene;1-[4-morpholin-4-yl-3-[[(E)-pent-2-en-3-yl]oxymethyl]phenyl]pyrrolidin-2-one (CID 143093967) is 4-heptyl-3-[methyl-[2-(methylamino)ethyl]amino]benzaldehyde;2-methylbuta-1,3-diene;1-[4-morpholin-4-yl-3-[[(E)-pent-2-en-3-yl]oxymethyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-heptyl-3-[methyl-[2-(methylamino)ethyl]amino]benzaldehyde;2-methylbuta-1,3-diene;1-[4-morpholin-4-yl-3-[[(E)-pent-2-en-3-yl]oxymethyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-heptyl-3-[methyl-[2-(methylamino)ethyl]amino]benzaldehyde;2-methylbuta-1,3-diene;1-[4-morpholin-4-yl-3-[[(E)-pent-2-en-3-yl]oxymethyl]phenyl]pyrrolidin-2-one is C/C=C(\CC)OCc1cc(N2CCCC2=O)ccc1N1CCOCC1.C=CC(=C)C.CCCCCCCc1ccc(C=O)cc1N(C)CCNC.
What is the InChIKey of 4-heptyl-3-[methyl-[2-(methylamino)ethyl]amino]benzaldehyde;2-methylbuta-1,3-diene;1-[4-morpholin-4-yl-3-[[(E)-pent-2-en-3-yl]oxymethyl]phenyl]pyrrolidin-2-one?
The InChIKey is OHERYMDBDKBOFP-CRLFTPMMSA-N. The full InChI is InChI=1S/C20H28N2O3.C18H30N2O.C5H8/c1-3-18(4-2)25-15-16-14-17(22-9-5-6-20(22)23)7-8-19(16)21-10-12-24-13-11-21;1-4-5-6-7-8-9-17-11-10-16(15-21)14-18(17)20(3)13-12-19-2;1-4-5(2)3/h3,7-8,14H,4-6,9-13,15H2,1-2H3;10-11,14-15,19H,4-9,12-13H2,1-3H3;4H,1-2H2,3H3/b18-3+;;.
What are the key properties of 4-heptyl-3-[methyl-[2-(methylamino)ethyl]amino]benzaldehyde;2-methylbuta-1,3-diene;1-[4-morpholin-4-yl-3-[[(E)-pent-2-en-3-yl]oxymethyl]phenyl]pyrrolidin-2-one?
4-heptyl-3-[methyl-[2-(methylamino)ethyl]amino]benzaldehyde;2-methylbuta-1,3-diene;1-[4-morpholin-4-yl-3-[[(E)-pent-2-en-3-yl]oxymethyl]phenyl]pyrrolidin-2-one has a molecular weight of 703.02 g/mol, XLogP of 8.90, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-3-[methyl-[2-(methylamino)ethyl]amino]benzaldehyde;2-methylbuta-1,3-diene;1-[4-morpholin-4-yl-3-[[(E)-pent-2-en-3-yl]oxymethyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 143093967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).