4-N-cyclohexa-1,3,4,5-tetraen-1-yl-1-N-(3-methoxyphenyl)-1-N-methyl-4-N-phenylbenzene-1,4-diamine

C26H22N2O — CID 58281734

IUPAC4-N-cyclohexa-1,3,4,5-tetraen-1-yl-1-N-(3-methoxyphenyl)-1-N-methyl-4-N-phenylbenzene-1,4-diamine
SMILESCOc1cccc(N(C)c2ccc(N(C3=CC=C=C=C3)c3ccccc3)cc2)c1
InChIInChI=1S/C26H22N2O/c1-27(25-14-9-15-26(20-25)29-2)21-16-18-24(19-17-21)28(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3,5-7,9-20H,1-2H3
InChIKeyUCFGIKTXUDYUNU-UHFFFAOYSA-N
MW378.48 g/mol
LogP6.37
Rot. Bonds6

About 4-N-cyclohexa-1,3,4,5-tetraen-1-yl-1-N-(3-methoxyphenyl)-1-N-methyl-4-N-phenylbenzene-1,4-diamine

4-N-cyclohexa-1,3,4,5-tetraen-1-yl-1-N-(3-methoxyphenyl)-1-N-methyl-4-N-phenylbenzene-1,4-diamine (PubChem CID 58281734) has the molecular formula C26H22N2O and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-N-cyclohexa-1,3,4,5-tetraen-1-yl-1-N-(3-methoxyphenyl)-1-N-methyl-4-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-cyclohexa-1,3,4,5-tetraen-1-yl-1-N-(3-methoxyphenyl)-1-N-methyl-4-N-phenylbenzene-1,4-diamine
PubChem CID58281734
Molecular FormulaC26H22N2O
Molecular Weight378.48 g/mol
Exact Mass378.17
IUPAC Name4-N-cyclohexa-1,3,4,5-tetraen-1-yl-1-N-(3-methoxyphenyl)-1-N-methyl-4-N-phenylbenzene-1,4-diamine
SMILESCOc1cccc(N(C)c2ccc(N(C3=CC=C=C=C3)c3ccccc3)cc2)c1
InChIInChI=1S/C26H22N2O/c1-27(25-14-9-15-26(20-25)29-2)21-16-18-24(19-17-21)28(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3,5-7,9-20H,1-2H3
InChIKeyUCFGIKTXUDYUNU-UHFFFAOYSA-N
XLogP6.37
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexa-1,3,4,5-tetraen-1-yl-1-N-(3-methoxyphenyl)-1-N-methyl-4-N-phenylbenzene-1,4-diamine?
The IUPAC name of 4-N-cyclohexa-1,3,4,5-tetraen-1-yl-1-N-(3-methoxyphenyl)-1-N-methyl-4-N-phenylbenzene-1,4-diamine (CID 58281734) is 4-N-cyclohexa-1,3,4,5-tetraen-1-yl-1-N-(3-methoxyphenyl)-1-N-methyl-4-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-cyclohexa-1,3,4,5-tetraen-1-yl-1-N-(3-methoxyphenyl)-1-N-methyl-4-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 4-N-cyclohexa-1,3,4,5-tetraen-1-yl-1-N-(3-methoxyphenyl)-1-N-methyl-4-N-phenylbenzene-1,4-diamine is COc1cccc(N(C)c2ccc(N(C3=CC=C=C=C3)c3ccccc3)cc2)c1.
What is the InChIKey of 4-N-cyclohexa-1,3,4,5-tetraen-1-yl-1-N-(3-methoxyphenyl)-1-N-methyl-4-N-phenylbenzene-1,4-diamine?
The InChIKey is UCFGIKTXUDYUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O/c1-27(25-14-9-15-26(20-25)29-2)21-16-18-24(19-17-21)28(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3,5-7,9-20H,1-2H3.
What are the key properties of 4-N-cyclohexa-1,3,4,5-tetraen-1-yl-1-N-(3-methoxyphenyl)-1-N-methyl-4-N-phenylbenzene-1,4-diamine?
4-N-cyclohexa-1,3,4,5-tetraen-1-yl-1-N-(3-methoxyphenyl)-1-N-methyl-4-N-phenylbenzene-1,4-diamine has a molecular weight of 378.48 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexa-1,3,4,5-tetraen-1-yl-1-N-(3-methoxyphenyl)-1-N-methyl-4-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 58281734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).