2-[4-[[4-(diethylamino)phenyl]-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]ethanol

C33H47N3O2 — CID 59366403

IUPAC2-[4-[[4-(diethylamino)phenyl]-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]ethanol
SMILESCCN(CC)c1ccc(C(c2ccc(N(CC)CCO)cc2C)c2ccc(N(CC)CCO)cc2C)cc1
InChIInChI=1S/C33H47N3O2/c1-7-34(8-2)28-13-11-27(12-14-28)33(31-17-15-29(23-25(31)5)35(9-3)19-21-37)32-18-16-30(24-26(32)6)36(10-4)20-22-38/h11-18,23-24,33,37-38H,7-10,19-22H2,1-6H3
InChIKeyFGKHUGHYPBVJAD-UHFFFAOYSA-N
MW517.76 g/mol
LogP5.97
Rot. Bonds14

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

2-[4-[[4-(diethylamino)phenyl]-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]ethanol (PubChem CID 59366403) has the molecular formula C33H47N3O2 and a molecular weight of 517.76 g/mol. Its IUPAC name is 2-[4-[[4-(diethylamino)phenyl]-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]ethanol.

Molecular Properties

Compound Name2-[4-[[4-(diethylamino)phenyl]-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]ethanol
PubChem CID59366403
Molecular FormulaC33H47N3O2
Molecular Weight517.76 g/mol
Exact Mass517.37
IUPAC Name2-[4-[[4-(diethylamino)phenyl]-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]ethanol
SMILESCCN(CC)c1ccc(C(c2ccc(N(CC)CCO)cc2C)c2ccc(N(CC)CCO)cc2C)cc1
InChIInChI=1S/C33H47N3O2/c1-7-34(8-2)28-13-11-27(12-14-28)33(31-17-15-29(23-25(31)5)35(9-3)19-21-37)32-18-16-30(24-26(32)6)36(10-4)20-22-38/h11-18,23-24,33,37-38H,7-10,19-22H2,1-6H3
InChIKeyFGKHUGHYPBVJAD-UHFFFAOYSA-N
XLogP5.97
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.76
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

4-[[4-(diethylamino)-2-methylphenyl]-(4-phenylphenyl)methyl]-N,N-diethyl-3-methylaniline
CID 70996934
4-[bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]-N,N-diethyl-3-methylaniline
CID 91746104
2-[4-[(4-anilinophenyl)-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol
CID 134463394
(1S)-1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol
CID 63371070
4-[[4-(diethylamino)-2-methylphenyl]-[4-[methyl-[4-(oxiran-2-yl)butyl]amino]phenyl]methyl]-N,N-diethyl-3-methylaniline
CID 144813879
4-[ethyl(2-hydroxyethyl)amino]-2-methylbenzoic acid
CID 112694436
3-[[5-(diethylamino)-2-methylphenyl]-phenylmethyl]-N,N-diethyl-4-methylaniline
CID 66629431
N-[2-[[2-acetamido-4-(diethylamino)phenyl]-[4-(diethylamino)-2-methylphenyl]methyl]-5-(diethylamino)phenyl]acetamide
CID 20537677
2-[[2-(diethylamino)-5-methylphenyl]-[4-(diethylamino)phenyl]methyl]-N,N-diethyl-4-methylaniline
CID 69278893
4-[[[4-(diethylamino)-2-methylphenyl]-[4-(dimethylamino)phenyl]methoxy]-[4-(dimethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline
CID 18998141
[4-[ethyl(2-hydroxyethyl)amino]phenyl]azanium
CID 143733505
2-(N-ethylanilino)ethanol;2-(N-ethyl-3-methylanilino)ethanol
CID 67646691

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(diethylamino)phenyl]-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]ethanol?
The IUPAC name of 2-[4-[[4-(diethylamino)phenyl]-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]ethanol (CID 59366403) is 2-[4-[[4-(diethylamino)phenyl]-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]ethanol.
What is the SMILES notation for 2-[4-[[4-(diethylamino)phenyl]-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]ethanol?
The canonical SMILES for 2-[4-[[4-(diethylamino)phenyl]-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]ethanol is CCN(CC)c1ccc(C(c2ccc(N(CC)CCO)cc2C)c2ccc(N(CC)CCO)cc2C)cc1.
What is the InChIKey of 2-[4-[[4-(diethylamino)phenyl]-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]ethanol?
The InChIKey is FGKHUGHYPBVJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O2/c1-7-34(8-2)28-13-11-27(12-14-28)33(31-17-15-29(23-25(31)5)35(9-3)19-21-37)32-18-16-30(24-26(32)6)36(10-4)20-22-38/h11-18,23-24,33,37-38H,7-10,19-22H2,1-6H3.
What are the key properties of 2-[4-[[4-(diethylamino)phenyl]-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]ethanol?
2-[4-[[4-(diethylamino)phenyl]-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]ethanol has a molecular weight of 517.76 g/mol, XLogP of 5.97, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(diethylamino)phenyl]-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]ethanol is sourced from PubChem (CID 59366403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).