N-[4-[(1E,7Z)-cycloocta-1,7-dien-4-yn-1-yl]phenyl]-N,4-dimethylaniline

C22H21N — CID 145303081

IUPACN-[4-[(1E,7Z)-cycloocta-1,7-dien-4-yn-1-yl]phenyl]-N,4-dimethylaniline
SMILESCc1ccc(N(C)c2ccc(C3=C/CC#CC/C=C\3)cc2)cc1
InChIInChI=1S/C22H21N/c1-18-10-14-21(15-11-18)23(2)22-16-12-20(13-17-22)19-8-6-4-3-5-7-9-19/h6,8-17H,4,7H2,1-2H3/b8-6-,19-9+
InChIKeyDIKUWYMWCWJASZ-WOBUGMMBSA-N
MW299.42 g/mol
LogP5.50
Rot. Bonds3

About N-[4-[(1E,7Z)-cycloocta-1,7-dien-4-yn-1-yl]phenyl]-N,4-dimethylaniline

N-[4-[(1E,7Z)-cycloocta-1,7-dien-4-yn-1-yl]phenyl]-N,4-dimethylaniline (PubChem CID 145303081) has the molecular formula C22H21N and a molecular weight of 299.42 g/mol. Its IUPAC name is N-[4-[(1E,7Z)-cycloocta-1,7-dien-4-yn-1-yl]phenyl]-N,4-dimethylaniline.

Molecular Properties

Compound NameN-[4-[(1E,7Z)-cycloocta-1,7-dien-4-yn-1-yl]phenyl]-N,4-dimethylaniline
PubChem CID145303081
Molecular FormulaC22H21N
Molecular Weight299.42 g/mol
Exact Mass299.17
IUPAC NameN-[4-[(1E,7Z)-cycloocta-1,7-dien-4-yn-1-yl]phenyl]-N,4-dimethylaniline
SMILESCc1ccc(N(C)c2ccc(C3=C/CC#CC/C=C\3)cc2)cc1
InChIInChI=1S/C22H21N/c1-18-10-14-21(15-11-18)23(2)22-16-12-20(13-17-22)19-8-6-4-3-5-7-9-19/h6,8-17H,4,7H2,1-2H3/b8-6-,19-9+
InChIKeyDIKUWYMWCWJASZ-WOBUGMMBSA-N
XLogP5.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.42
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-N-[4-[4-(N,4-dimethylanilino)-N-methylanilino]phenyl]-1-N,4-N-dimethyl-1-N-(4-methylphenyl)benzene-1,4-diamine
CID 90265189
1-N,1-N,4-N-trimethyl-4-N-(4-methylphenyl)benzene-1,4-diamine
CID 18736513
N-methyl-N-[4-(4-methylphenyl)phenyl]-4-phenylaniline
CID 143685330
N-methyl-4-[2-(4-methylphenyl)ethenyl]-N-[4-[2-(4-methylphenyl)ethenyl]phenyl]aniline
CID 72543320
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-methyl-N-(4-phenylphenyl)aniline
CID 129111085
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-cyclohexyl-N-methylaniline
CID 145100479
benzene;N,4-dimethyl-N-phenylaniline
CID 71196716
N-(4-chlorophenyl)-N-methyl-4-(4-methylphenyl)aniline
CID 23597856
2-methyl-4-(4-methylphenyl)cyclohepta-1,3,5-triene
CID 142804682
N-methyl-N-phenylaniline;1-methyl-4-(4-phenylphenyl)benzene;1-methyl-4-[4-(4-phenylphenyl)phenyl]benzene;1-methyl-4-[4-[4-(4-phenylphenyl)phenyl]phenyl]benzene
CID 157193805
N,4-dimethyl-N-phenylaniline;ethane;toluene
CID 143203824
N-[4-[4-(3-cyclohexa-1,5-dien-1-yl-N-(3-phenylphenyl)anilino)phenyl]phenyl]-N,3-dimethylaniline
CID 143685243

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1E,7Z)-cycloocta-1,7-dien-4-yn-1-yl]phenyl]-N,4-dimethylaniline?
The IUPAC name of N-[4-[(1E,7Z)-cycloocta-1,7-dien-4-yn-1-yl]phenyl]-N,4-dimethylaniline (CID 145303081) is N-[4-[(1E,7Z)-cycloocta-1,7-dien-4-yn-1-yl]phenyl]-N,4-dimethylaniline.
What is the SMILES notation for N-[4-[(1E,7Z)-cycloocta-1,7-dien-4-yn-1-yl]phenyl]-N,4-dimethylaniline?
The canonical SMILES for N-[4-[(1E,7Z)-cycloocta-1,7-dien-4-yn-1-yl]phenyl]-N,4-dimethylaniline is Cc1ccc(N(C)c2ccc(C3=C/CC#CC/C=C\3)cc2)cc1.
What is the InChIKey of N-[4-[(1E,7Z)-cycloocta-1,7-dien-4-yn-1-yl]phenyl]-N,4-dimethylaniline?
The InChIKey is DIKUWYMWCWJASZ-WOBUGMMBSA-N. The full InChI is InChI=1S/C22H21N/c1-18-10-14-21(15-11-18)23(2)22-16-12-20(13-17-22)19-8-6-4-3-5-7-9-19/h6,8-17H,4,7H2,1-2H3/b8-6-,19-9+.
What are the key properties of N-[4-[(1E,7Z)-cycloocta-1,7-dien-4-yn-1-yl]phenyl]-N,4-dimethylaniline?
N-[4-[(1E,7Z)-cycloocta-1,7-dien-4-yn-1-yl]phenyl]-N,4-dimethylaniline has a molecular weight of 299.42 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1E,7Z)-cycloocta-1,7-dien-4-yn-1-yl]phenyl]-N,4-dimethylaniline is sourced from PubChem (CID 145303081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).