2-[N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-phenylmethyl]-3-methylanilino]ethanol

C29H38N2O2 — CID 19914318

IUPAC2-[N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-phenylmethyl]-3-methylanilino]ethanol
SMILESCCN(CCO)c1ccc(C(c2ccccc2)c2ccc(N(CC)CCO)cc2C)c(C)c1
InChIInChI=1S/C29H38N2O2/c1-5-30(16-18-32)25-12-14-27(22(3)20-25)29(24-10-8-7-9-11-24)28-15-13-26(21-23(28)4)31(6-2)17-19-33/h7-15,20-21,29,32-33H,5-6,16-19H2,1-4H3
InChIKeyFVERDNYQZUVGTB-UHFFFAOYSA-N
MW446.64 g/mol
LogP5.12
Rot. Bonds11

About 2-[N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-phenylmethyl]-3-methylanilino]ethanol

2-[N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-phenylmethyl]-3-methylanilino]ethanol (PubChem CID 19914318) has the molecular formula C29H38N2O2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 2-[N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-phenylmethyl]-3-methylanilino]ethanol.

Molecular Properties

Compound Name2-[N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-phenylmethyl]-3-methylanilino]ethanol
PubChem CID19914318
Molecular FormulaC29H38N2O2
Molecular Weight446.64 g/mol
Exact Mass446.29
IUPAC Name2-[N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-phenylmethyl]-3-methylanilino]ethanol
SMILESCCN(CCO)c1ccc(C(c2ccccc2)c2ccc(N(CC)CCO)cc2C)c(C)c1
InChIInChI=1S/C29H38N2O2/c1-5-30(16-18-32)25-12-14-27(22(3)20-25)29(24-10-8-7-9-11-24)28-15-13-26(21-23(28)4)31(6-2)17-19-33/h7-15,20-21,29,32-33H,5-6,16-19H2,1-4H3
InChIKeyFVERDNYQZUVGTB-UHFFFAOYSA-N
XLogP5.12
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-phenylmethyl]-3-methylanilino]ethanol?
The IUPAC name of 2-[N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-phenylmethyl]-3-methylanilino]ethanol (CID 19914318) is 2-[N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-phenylmethyl]-3-methylanilino]ethanol.
What is the SMILES notation for 2-[N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-phenylmethyl]-3-methylanilino]ethanol?
The canonical SMILES for 2-[N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-phenylmethyl]-3-methylanilino]ethanol is CCN(CCO)c1ccc(C(c2ccccc2)c2ccc(N(CC)CCO)cc2C)c(C)c1.
What is the InChIKey of 2-[N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-phenylmethyl]-3-methylanilino]ethanol?
The InChIKey is FVERDNYQZUVGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O2/c1-5-30(16-18-32)25-12-14-27(22(3)20-25)29(24-10-8-7-9-11-24)28-15-13-26(21-23(28)4)31(6-2)17-19-33/h7-15,20-21,29,32-33H,5-6,16-19H2,1-4H3.
What are the key properties of 2-[N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-phenylmethyl]-3-methylanilino]ethanol?
2-[N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-phenylmethyl]-3-methylanilino]ethanol has a molecular weight of 446.64 g/mol, XLogP of 5.12, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-phenylmethyl]-3-methylanilino]ethanol is sourced from PubChem (CID 19914318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).