4-[4-(4-methylpentan-2-ylamino)phenyl]iminocyclohexa-2,5-dien-1-one

C18H22N2O — CID 169101908

IUPAC4-[4-(4-methylpentan-2-ylamino)phenyl]iminocyclohexa-2,5-dien-1-one
SMILESCC(C)CC(C)Nc1ccc(N=C2C=CC(=O)C=C2)cc1
InChIInChI=1S/C18H22N2O/c1-13(2)12-14(3)19-15-4-6-16(7-5-15)20-17-8-10-18(21)11-9-17/h4-11,13-14,19H,12H2,1-3H3
InChIKeyNZNWJKIJAJGFJV-UHFFFAOYSA-N
MW282.39 g/mol
LogP4.30
Rot. Bonds5

About 4-[4-(4-methylpentan-2-ylamino)phenyl]iminocyclohexa-2,5-dien-1-one

4-[4-(4-methylpentan-2-ylamino)phenyl]iminocyclohexa-2,5-dien-1-one (PubChem CID 169101908) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-[4-(4-methylpentan-2-ylamino)phenyl]iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[4-(4-methylpentan-2-ylamino)phenyl]iminocyclohexa-2,5-dien-1-one
PubChem CID169101908
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name4-[4-(4-methylpentan-2-ylamino)phenyl]iminocyclohexa-2,5-dien-1-one
SMILESCC(C)CC(C)Nc1ccc(N=C2C=CC(=O)C=C2)cc1
InChIInChI=1S/C18H22N2O/c1-13(2)12-14(3)19-15-4-6-16(7-5-15)20-17-8-10-18(21)11-9-17/h4-11,13-14,19H,12H2,1-3H3
InChIKeyNZNWJKIJAJGFJV-UHFFFAOYSA-N
XLogP4.30
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylpentan-2-ylamino)phenyl]iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[4-(4-methylpentan-2-ylamino)phenyl]iminocyclohexa-2,5-dien-1-one (CID 169101908) is 4-[4-(4-methylpentan-2-ylamino)phenyl]iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[4-(4-methylpentan-2-ylamino)phenyl]iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[4-(4-methylpentan-2-ylamino)phenyl]iminocyclohexa-2,5-dien-1-one is CC(C)CC(C)Nc1ccc(N=C2C=CC(=O)C=C2)cc1.
What is the InChIKey of 4-[4-(4-methylpentan-2-ylamino)phenyl]iminocyclohexa-2,5-dien-1-one?
The InChIKey is NZNWJKIJAJGFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-13(2)12-14(3)19-15-4-6-16(7-5-15)20-17-8-10-18(21)11-9-17/h4-11,13-14,19H,12H2,1-3H3.
What are the key properties of 4-[4-(4-methylpentan-2-ylamino)phenyl]iminocyclohexa-2,5-dien-1-one?
4-[4-(4-methylpentan-2-ylamino)phenyl]iminocyclohexa-2,5-dien-1-one has a molecular weight of 282.39 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylpentan-2-ylamino)phenyl]iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 169101908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).