2-[diethoxyphosphoryl-[(9-ethylcarbazol-3-yl)amino]methyl]-5-(diethylamino)phenol

C29H38N3O4P — CID 56934910

IUPAC2-[diethoxyphosphoryl-[(9-ethylcarbazol-3-yl)amino]methyl]-5-(diethylamino)phenol
SMILESCCOP(=O)(OCC)C(Nc1ccc2c(c1)c1ccccc1n2CC)c1ccc(N(CC)CC)cc1O
InChIInChI=1S/C29H38N3O4P/c1-6-31(7-2)22-16-17-24(28(33)20-22)29(37(34,35-9-4)36-10-5)30-21-15-18-27-25(19-21)23-13-11-12-14-26(23)32(27)8-3/h11-20,29-30,33H,6-10H2,1-5H3
InChIKeyFBNYDWKXQAUDEQ-UHFFFAOYSA-N
MW523.61 g/mol
LogP7.74
Rot. Bonds12

About 2-[diethoxyphosphoryl-[(9-ethylcarbazol-3-yl)amino]methyl]-5-(diethylamino)phenol

2-[diethoxyphosphoryl-[(9-ethylcarbazol-3-yl)amino]methyl]-5-(diethylamino)phenol (PubChem CID 56934910) has the molecular formula C29H38N3O4P and a molecular weight of 523.61 g/mol. Its IUPAC name is 2-[diethoxyphosphoryl-[(9-ethylcarbazol-3-yl)amino]methyl]-5-(diethylamino)phenol.

Molecular Properties

Compound Name2-[diethoxyphosphoryl-[(9-ethylcarbazol-3-yl)amino]methyl]-5-(diethylamino)phenol
PubChem CID56934910
Molecular FormulaC29H38N3O4P
Molecular Weight523.61 g/mol
Exact Mass523.26
IUPAC Name2-[diethoxyphosphoryl-[(9-ethylcarbazol-3-yl)amino]methyl]-5-(diethylamino)phenol
SMILESCCOP(=O)(OCC)C(Nc1ccc2c(c1)c1ccccc1n2CC)c1ccc(N(CC)CC)cc1O
InChIInChI=1S/C29H38N3O4P/c1-6-31(7-2)22-16-17-24(28(33)20-22)29(37(34,35-9-4)36-10-5)30-21-15-18-27-25(19-21)23-13-11-12-14-26(23)32(27)8-3/h11-20,29-30,33H,6-10H2,1-5H3
InChIKeyFBNYDWKXQAUDEQ-UHFFFAOYSA-N
XLogP7.74
TPSA75.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[diethoxyphosphoryl-[(9-ethylcarbazol-3-yl)amino]methyl]-5-(diethylamino)phenol?
The IUPAC name of 2-[diethoxyphosphoryl-[(9-ethylcarbazol-3-yl)amino]methyl]-5-(diethylamino)phenol (CID 56934910) is 2-[diethoxyphosphoryl-[(9-ethylcarbazol-3-yl)amino]methyl]-5-(diethylamino)phenol.
What is the SMILES notation for 2-[diethoxyphosphoryl-[(9-ethylcarbazol-3-yl)amino]methyl]-5-(diethylamino)phenol?
The canonical SMILES for 2-[diethoxyphosphoryl-[(9-ethylcarbazol-3-yl)amino]methyl]-5-(diethylamino)phenol is CCOP(=O)(OCC)C(Nc1ccc2c(c1)c1ccccc1n2CC)c1ccc(N(CC)CC)cc1O.
What is the InChIKey of 2-[diethoxyphosphoryl-[(9-ethylcarbazol-3-yl)amino]methyl]-5-(diethylamino)phenol?
The InChIKey is FBNYDWKXQAUDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N3O4P/c1-6-31(7-2)22-16-17-24(28(33)20-22)29(37(34,35-9-4)36-10-5)30-21-15-18-27-25(19-21)23-13-11-12-14-26(23)32(27)8-3/h11-20,29-30,33H,6-10H2,1-5H3.
What are the key properties of 2-[diethoxyphosphoryl-[(9-ethylcarbazol-3-yl)amino]methyl]-5-(diethylamino)phenol?
2-[diethoxyphosphoryl-[(9-ethylcarbazol-3-yl)amino]methyl]-5-(diethylamino)phenol has a molecular weight of 523.61 g/mol, XLogP of 7.74, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diethoxyphosphoryl-[(9-ethylcarbazol-3-yl)amino]methyl]-5-(diethylamino)phenol is sourced from PubChem (CID 56934910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).