6-[2-(benzenecarboximidoyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine

C27H26N4O — CID 86676838

IUPAC6-[2-(benzenecarboximidoyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine
SMILES[H]/N=C(\c1ccccc1)c1cccc(C)c1-c1ccc2nc(N)c(N3CCOCC3)cc2c1
InChIInChI=1S/C27H26N4O/c1-18-6-5-9-22(26(28)19-7-3-2-4-8-19)25(18)20-10-11-23-21(16-20)17-24(27(29)30-23)31-12-14-32-15-13-31/h2-11,16-17,28H,12-15H2,1H3,(H2,29,30)/b28-26+
InChIKeyNCTFAOBSLSMUBN-BYCLXTJYSA-N
MW422.53 g/mol
LogP5.05
Rot. Bonds4

About 6-[2-(benzenecarboximidoyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine

6-[2-(benzenecarboximidoyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine (PubChem CID 86676838) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is 6-[2-(benzenecarboximidoyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine.

Molecular Properties

Compound Name6-[2-(benzenecarboximidoyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine
PubChem CID86676838
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name6-[2-(benzenecarboximidoyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine
SMILES[H]/N=C(\c1ccccc1)c1cccc(C)c1-c1ccc2nc(N)c(N3CCOCC3)cc2c1
InChIInChI=1S/C27H26N4O/c1-18-6-5-9-22(26(28)19-7-3-2-4-8-19)25(18)20-10-11-23-21(16-20)17-24(27(29)30-23)31-12-14-32-15-13-31/h2-11,16-17,28H,12-15H2,1H3,(H2,29,30)/b28-26+
InChIKeyNCTFAOBSLSMUBN-BYCLXTJYSA-N
XLogP5.05
TPSA75.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(benzenecarboximidoyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine?
The IUPAC name of 6-[2-(benzenecarboximidoyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine (CID 86676838) is 6-[2-(benzenecarboximidoyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine.
What is the SMILES notation for 6-[2-(benzenecarboximidoyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine?
The canonical SMILES for 6-[2-(benzenecarboximidoyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine is [H]/N=C(\c1ccccc1)c1cccc(C)c1-c1ccc2nc(N)c(N3CCOCC3)cc2c1.
What is the InChIKey of 6-[2-(benzenecarboximidoyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine?
The InChIKey is NCTFAOBSLSMUBN-BYCLXTJYSA-N. The full InChI is InChI=1S/C27H26N4O/c1-18-6-5-9-22(26(28)19-7-3-2-4-8-19)25(18)20-10-11-23-21(16-20)17-24(27(29)30-23)31-12-14-32-15-13-31/h2-11,16-17,28H,12-15H2,1H3,(H2,29,30)/b28-26+.
What are the key properties of 6-[2-(benzenecarboximidoyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine?
6-[2-(benzenecarboximidoyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine has a molecular weight of 422.53 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(benzenecarboximidoyl)-6-methylphenyl]-3-morpholin-4-ylquinolin-2-amine is sourced from PubChem (CID 86676838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).