(3E,5Z,7E)-N-methyl-8-(7-methylcyclohepta-1,4,6-trien-1-yl)oxy-N-propylnona-3,5,7-trienamide

C21H29NO2 — CID 143595389

IUPAC(3E,5Z,7E)-N-methyl-8-(7-methylcyclohepta-1,4,6-trien-1-yl)oxy-N-propylnona-3,5,7-trienamide
SMILESCCCN(C)C(=O)C/C=C/C=C\C=C(/C)OC1=CCC=CC=C1C
InChIInChI=1S/C21H29NO2/c1-5-17-22(4)21(23)16-12-7-6-10-14-19(3)24-20-15-11-8-9-13-18(20)2/h6-10,12-15H,5,11,16-17H2,1-4H3/b10-6-,12-7+,19-14+
InChIKeySQJQJMCDFPOWBZ-ITABVDGESA-N
MW327.47 g/mol
LogP5.07
Rot. Bonds8

About (3E,5Z,7E)-N-methyl-8-(7-methylcyclohepta-1,4,6-trien-1-yl)oxy-N-propylnona-3,5,7-trienamide

(3E,5Z,7E)-N-methyl-8-(7-methylcyclohepta-1,4,6-trien-1-yl)oxy-N-propylnona-3,5,7-trienamide (PubChem CID 143595389) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (3E,5Z,7E)-N-methyl-8-(7-methylcyclohepta-1,4,6-trien-1-yl)oxy-N-propylnona-3,5,7-trienamide.

Molecular Properties

Compound Name(3E,5Z,7E)-N-methyl-8-(7-methylcyclohepta-1,4,6-trien-1-yl)oxy-N-propylnona-3,5,7-trienamide
PubChem CID143595389
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name(3E,5Z,7E)-N-methyl-8-(7-methylcyclohepta-1,4,6-trien-1-yl)oxy-N-propylnona-3,5,7-trienamide
SMILESCCCN(C)C(=O)C/C=C/C=C\C=C(/C)OC1=CCC=CC=C1C
InChIInChI=1S/C21H29NO2/c1-5-17-22(4)21(23)16-12-7-6-10-14-19(3)24-20-15-11-8-9-13-18(20)2/h6-10,12-15H,5,11,16-17H2,1-4H3/b10-6-,12-7+,19-14+
InChIKeySQJQJMCDFPOWBZ-ITABVDGESA-N
XLogP5.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-1,3-dimethyl-3,8-dihydro-2H-azonin-9-one
CID 91512361
N-[(3E,5Z)-5-ethenoxy-4-methylocta-3,5,7-trienyl]-N-ethylprop-2-enamide
CID 139520080
ethane;(4E)-5-methoxy-7-methyl-3-methylidene-N,N-dipropylocta-4,6-dienamide
CID 142986621
4-[(1E)-2-methoxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one;prop-1-ene
CID 145325859
1-[4-(7-Methyl-3-methylidenecyclohepta-1,4,6-trien-1-yl)oxypiperidin-1-yl]propan-1-one
CID 146415114
Lithium 2-(diethylcarbamoyl)-6-methoxybenzen-1-ide
CID 12460623
(4E)-5-methoxy-7-methyl-3-methylidene-N,N-dipropylocta-4,6-dienamide
CID 142986622
N-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-N-propylformamide
CID 144144366
(3Z,5Z)-N,3-diethyl-4-methoxy-N-methylhepta-3,5-dienamide
CID 144347494

Frequently Asked Questions

What is the IUPAC name of (3E,5Z,7E)-N-methyl-8-(7-methylcyclohepta-1,4,6-trien-1-yl)oxy-N-propylnona-3,5,7-trienamide?
The IUPAC name of (3E,5Z,7E)-N-methyl-8-(7-methylcyclohepta-1,4,6-trien-1-yl)oxy-N-propylnona-3,5,7-trienamide (CID 143595389) is (3E,5Z,7E)-N-methyl-8-(7-methylcyclohepta-1,4,6-trien-1-yl)oxy-N-propylnona-3,5,7-trienamide.
What is the SMILES notation for (3E,5Z,7E)-N-methyl-8-(7-methylcyclohepta-1,4,6-trien-1-yl)oxy-N-propylnona-3,5,7-trienamide?
The canonical SMILES for (3E,5Z,7E)-N-methyl-8-(7-methylcyclohepta-1,4,6-trien-1-yl)oxy-N-propylnona-3,5,7-trienamide is CCCN(C)C(=O)C/C=C/C=C\C=C(/C)OC1=CCC=CC=C1C.
What is the InChIKey of (3E,5Z,7E)-N-methyl-8-(7-methylcyclohepta-1,4,6-trien-1-yl)oxy-N-propylnona-3,5,7-trienamide?
The InChIKey is SQJQJMCDFPOWBZ-ITABVDGESA-N. The full InChI is InChI=1S/C21H29NO2/c1-5-17-22(4)21(23)16-12-7-6-10-14-19(3)24-20-15-11-8-9-13-18(20)2/h6-10,12-15H,5,11,16-17H2,1-4H3/b10-6-,12-7+,19-14+.
What are the key properties of (3E,5Z,7E)-N-methyl-8-(7-methylcyclohepta-1,4,6-trien-1-yl)oxy-N-propylnona-3,5,7-trienamide?
(3E,5Z,7E)-N-methyl-8-(7-methylcyclohepta-1,4,6-trien-1-yl)oxy-N-propylnona-3,5,7-trienamide has a molecular weight of 327.47 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z,7E)-N-methyl-8-(7-methylcyclohepta-1,4,6-trien-1-yl)oxy-N-propylnona-3,5,7-trienamide is sourced from PubChem (CID 143595389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).