5-amino-4-[4-[ethyl(propan-2-yl)amino]phenyl]imino-2-[[4-[ethyl(propan-2-yl)amino]phenyl]methyl]cyclohexa-2,5-dien-1-one

C29H38N4O — CID 159061794

IUPAC5-amino-4-[4-[ethyl(propan-2-yl)amino]phenyl]imino-2-[[4-[ethyl(propan-2-yl)amino]phenyl]methyl]cyclohexa-2,5-dien-1-one
SMILESCCN(c1ccc(CC2=C/C(=N\c3ccc(N(CC)C(C)C)cc3)C(N)=CC2=O)cc1)C(C)C
InChIInChI=1S/C29H38N4O/c1-7-32(20(3)4)25-13-9-22(10-14-25)17-23-18-28(27(30)19-29(23)34)31-24-11-15-26(16-12-24)33(8-2)21(5)6/h9-16,18-21H,7-8,17,30H2,1-6H3/b31-28+
InChIKeyZMDQNCBDPCNTOI-CCFHIKDMSA-N
MW458.65 g/mol
LogP5.82
Rot. Bonds9

About 5-amino-4-[4-[ethyl(propan-2-yl)amino]phenyl]imino-2-[[4-[ethyl(propan-2-yl)amino]phenyl]methyl]cyclohexa-2,5-dien-1-one

5-amino-4-[4-[ethyl(propan-2-yl)amino]phenyl]imino-2-[[4-[ethyl(propan-2-yl)amino]phenyl]methyl]cyclohexa-2,5-dien-1-one (PubChem CID 159061794) has the molecular formula C29H38N4O and a molecular weight of 458.65 g/mol. Its IUPAC name is 5-amino-4-[4-[ethyl(propan-2-yl)amino]phenyl]imino-2-[[4-[ethyl(propan-2-yl)amino]phenyl]methyl]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name5-amino-4-[4-[ethyl(propan-2-yl)amino]phenyl]imino-2-[[4-[ethyl(propan-2-yl)amino]phenyl]methyl]cyclohexa-2,5-dien-1-one
PubChem CID159061794
Molecular FormulaC29H38N4O
Molecular Weight458.65 g/mol
Exact Mass458.30
IUPAC Name5-amino-4-[4-[ethyl(propan-2-yl)amino]phenyl]imino-2-[[4-[ethyl(propan-2-yl)amino]phenyl]methyl]cyclohexa-2,5-dien-1-one
SMILESCCN(c1ccc(CC2=C/C(=N\c3ccc(N(CC)C(C)C)cc3)C(N)=CC2=O)cc1)C(C)C
InChIInChI=1S/C29H38N4O/c1-7-32(20(3)4)25-13-9-22(10-14-25)17-23-18-28(27(30)19-29(23)34)31-24-11-15-26(16-12-24)33(8-2)21(5)6/h9-16,18-21H,7-8,17,30H2,1-6H3/b31-28+
InChIKeyZMDQNCBDPCNTOI-CCFHIKDMSA-N
XLogP5.82
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', '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 5-amino-4-[4-[ethyl(propan-2-yl)amino]phenyl]imino-2-[[4-[ethyl(propan-2-yl)amino]phenyl]methyl]cyclohexa-2,5-dien-1-one?
The IUPAC name of 5-amino-4-[4-[ethyl(propan-2-yl)amino]phenyl]imino-2-[[4-[ethyl(propan-2-yl)amino]phenyl]methyl]cyclohexa-2,5-dien-1-one (CID 159061794) is 5-amino-4-[4-[ethyl(propan-2-yl)amino]phenyl]imino-2-[[4-[ethyl(propan-2-yl)amino]phenyl]methyl]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 5-amino-4-[4-[ethyl(propan-2-yl)amino]phenyl]imino-2-[[4-[ethyl(propan-2-yl)amino]phenyl]methyl]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 5-amino-4-[4-[ethyl(propan-2-yl)amino]phenyl]imino-2-[[4-[ethyl(propan-2-yl)amino]phenyl]methyl]cyclohexa-2,5-dien-1-one is CCN(c1ccc(CC2=C/C(=N\c3ccc(N(CC)C(C)C)cc3)C(N)=CC2=O)cc1)C(C)C.
What is the InChIKey of 5-amino-4-[4-[ethyl(propan-2-yl)amino]phenyl]imino-2-[[4-[ethyl(propan-2-yl)amino]phenyl]methyl]cyclohexa-2,5-dien-1-one?
The InChIKey is ZMDQNCBDPCNTOI-CCFHIKDMSA-N. The full InChI is InChI=1S/C29H38N4O/c1-7-32(20(3)4)25-13-9-22(10-14-25)17-23-18-28(27(30)19-29(23)34)31-24-11-15-26(16-12-24)33(8-2)21(5)6/h9-16,18-21H,7-8,17,30H2,1-6H3/b31-28+.
What are the key properties of 5-amino-4-[4-[ethyl(propan-2-yl)amino]phenyl]imino-2-[[4-[ethyl(propan-2-yl)amino]phenyl]methyl]cyclohexa-2,5-dien-1-one?
5-amino-4-[4-[ethyl(propan-2-yl)amino]phenyl]imino-2-[[4-[ethyl(propan-2-yl)amino]phenyl]methyl]cyclohexa-2,5-dien-1-one has a molecular weight of 458.65 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[4-[ethyl(propan-2-yl)amino]phenyl]imino-2-[[4-[ethyl(propan-2-yl)amino]phenyl]methyl]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 159061794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).