N-[1-amino-3-(2-methoxy-6-methylphenyl)propylidene]-9-(oxan-4-yl)carbazole-2-carboxamide

C29H31N3O3 — CID 59626430

IUPACN-[1-amino-3-(2-methoxy-6-methylphenyl)propylidene]-9-(oxan-4-yl)carbazole-2-carboxamide
SMILESCOc1cccc(C)c1CC/C(N)=N/C(=O)c1ccc2c3ccccc3n(C3CCOCC3)c2c1
InChIInChI=1S/C29H31N3O3/c1-19-6-5-9-27(34-2)22(19)12-13-28(30)31-29(33)20-10-11-24-23-7-3-4-8-25(23)32(26(24)18-20)21-14-16-35-17-15-21/h3-11,18,21H,12-17H2,1-2H3,(H2,30,31,33)
InChIKeyLOAZEUZZRBARKK-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.59
Rot. Bonds6

About N-[1-amino-3-(2-methoxy-6-methylphenyl)propylidene]-9-(oxan-4-yl)carbazole-2-carboxamide

N-[1-amino-3-(2-methoxy-6-methylphenyl)propylidene]-9-(oxan-4-yl)carbazole-2-carboxamide (PubChem CID 59626430) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[1-amino-3-(2-methoxy-6-methylphenyl)propylidene]-9-(oxan-4-yl)carbazole-2-carboxamide.

Molecular Properties

Compound NameN-[1-amino-3-(2-methoxy-6-methylphenyl)propylidene]-9-(oxan-4-yl)carbazole-2-carboxamide
PubChem CID59626430
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC NameN-[1-amino-3-(2-methoxy-6-methylphenyl)propylidene]-9-(oxan-4-yl)carbazole-2-carboxamide
SMILESCOc1cccc(C)c1CC/C(N)=N/C(=O)c1ccc2c3ccccc3n(C3CCOCC3)c2c1
InChIInChI=1S/C29H31N3O3/c1-19-6-5-9-27(34-2)22(19)12-13-28(30)31-29(33)20-10-11-24-23-7-3-4-8-25(23)32(26(24)18-20)21-14-16-35-17-15-21/h3-11,18,21H,12-17H2,1-2H3,(H2,30,31,33)
InChIKeyLOAZEUZZRBARKK-UHFFFAOYSA-N
XLogP5.59
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(2-methoxy-6-methylphenyl)propylidene]-9-(oxan-4-yl)carbazole-2-carboxamide?
The IUPAC name of N-[1-amino-3-(2-methoxy-6-methylphenyl)propylidene]-9-(oxan-4-yl)carbazole-2-carboxamide (CID 59626430) is N-[1-amino-3-(2-methoxy-6-methylphenyl)propylidene]-9-(oxan-4-yl)carbazole-2-carboxamide.
What is the SMILES notation for N-[1-amino-3-(2-methoxy-6-methylphenyl)propylidene]-9-(oxan-4-yl)carbazole-2-carboxamide?
The canonical SMILES for N-[1-amino-3-(2-methoxy-6-methylphenyl)propylidene]-9-(oxan-4-yl)carbazole-2-carboxamide is COc1cccc(C)c1CC/C(N)=N/C(=O)c1ccc2c3ccccc3n(C3CCOCC3)c2c1.
What is the InChIKey of N-[1-amino-3-(2-methoxy-6-methylphenyl)propylidene]-9-(oxan-4-yl)carbazole-2-carboxamide?
The InChIKey is LOAZEUZZRBARKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-19-6-5-9-27(34-2)22(19)12-13-28(30)31-29(33)20-10-11-24-23-7-3-4-8-25(23)32(26(24)18-20)21-14-16-35-17-15-21/h3-11,18,21H,12-17H2,1-2H3,(H2,30,31,33).
What are the key properties of N-[1-amino-3-(2-methoxy-6-methylphenyl)propylidene]-9-(oxan-4-yl)carbazole-2-carboxamide?
N-[1-amino-3-(2-methoxy-6-methylphenyl)propylidene]-9-(oxan-4-yl)carbazole-2-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(2-methoxy-6-methylphenyl)propylidene]-9-(oxan-4-yl)carbazole-2-carboxamide is sourced from PubChem (CID 59626430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).