2,4-bis[4-[ethyl(2-methoxyethyl)amino]phenyl]pentan-3-one

C27H40N2O3 — CID 174404931

IUPAC2,4-bis[4-[ethyl(2-methoxyethyl)amino]phenyl]pentan-3-one
SMILESCCN(CCOC)c1ccc(C(C)C(=O)C(C)c2ccc(N(CC)CCOC)cc2)cc1
InChIInChI=1S/C27H40N2O3/c1-7-28(17-19-31-5)25-13-9-23(10-14-25)21(3)27(30)22(4)24-11-15-26(16-12-24)29(8-2)18-20-32-6/h9-16,21-22H,7-8,17-20H2,1-6H3
InChIKeyAIUWGFFAWKMEDB-UHFFFAOYSA-N
MW440.63 g/mol
LogP5.11
Rot. Bonds14

About 2,4-bis[4-[ethyl(2-methoxyethyl)amino]phenyl]pentan-3-one

2,4-bis[4-[ethyl(2-methoxyethyl)amino]phenyl]pentan-3-one (PubChem CID 174404931) has the molecular formula C27H40N2O3 and a molecular weight of 440.63 g/mol. Its IUPAC name is 2,4-bis[4-[ethyl(2-methoxyethyl)amino]phenyl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[4-[ethyl(2-methoxyethyl)amino]phenyl]pentan-3-one
PubChem CID174404931
Molecular FormulaC27H40N2O3
Molecular Weight440.63 g/mol
Exact Mass440.30
IUPAC Name2,4-bis[4-[ethyl(2-methoxyethyl)amino]phenyl]pentan-3-one
SMILESCCN(CCOC)c1ccc(C(C)C(=O)C(C)c2ccc(N(CC)CCOC)cc2)cc1
InChIInChI=1S/C27H40N2O3/c1-7-28(17-19-31-5)25-13-9-23(10-14-25)21(3)27(30)22(4)24-11-15-26(16-12-24)29(8-2)18-20-32-6/h9-16,21-22H,7-8,17-20H2,1-6H3
InChIKeyAIUWGFFAWKMEDB-UHFFFAOYSA-N
XLogP5.11
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[ethyl(2-methoxyethyl)amino]phenyl]ethanone
CID 61446564
4-[(1R)-1-aminoethyl]-N,N-bis(2-methoxyethyl)aniline
CID 55189419
N-ethyl-N-(2-methoxyethyl)-4-(4-methoxyphenoxy)aniline
CID 134547003
5-[ethyl(2-methoxyethyl)amino]pyridine-2-carboxylic acid
CID 115490842
N,N-bis(2-methoxyethyl)-4-[1-(propylamino)ethyl]aniline
CID 61418340
4-(2-aminobutyl)-N-ethyl-N-(2-methoxyethyl)aniline
CID 55236806
4-(1-aminoethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)aniline
CID 54984969
4-(1-aminoethyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)aniline
CID 54987087
[4-[bis(2-methoxyethyl)amino]phenyl] N-pentan-2-ylcarbamate
CID 20812634
2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]propanoic acid
CID 105345879
(1S)-1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol
CID 63371070
2-[N-(2-methoxyethyl)-4-methylanilino]acetic acid
CID 60839571

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-[ethyl(2-methoxyethyl)amino]phenyl]pentan-3-one?
The IUPAC name of 2,4-bis[4-[ethyl(2-methoxyethyl)amino]phenyl]pentan-3-one (CID 174404931) is 2,4-bis[4-[ethyl(2-methoxyethyl)amino]phenyl]pentan-3-one.
What is the SMILES notation for 2,4-bis[4-[ethyl(2-methoxyethyl)amino]phenyl]pentan-3-one?
The canonical SMILES for 2,4-bis[4-[ethyl(2-methoxyethyl)amino]phenyl]pentan-3-one is CCN(CCOC)c1ccc(C(C)C(=O)C(C)c2ccc(N(CC)CCOC)cc2)cc1.
What is the InChIKey of 2,4-bis[4-[ethyl(2-methoxyethyl)amino]phenyl]pentan-3-one?
The InChIKey is AIUWGFFAWKMEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O3/c1-7-28(17-19-31-5)25-13-9-23(10-14-25)21(3)27(30)22(4)24-11-15-26(16-12-24)29(8-2)18-20-32-6/h9-16,21-22H,7-8,17-20H2,1-6H3.
What are the key properties of 2,4-bis[4-[ethyl(2-methoxyethyl)amino]phenyl]pentan-3-one?
2,4-bis[4-[ethyl(2-methoxyethyl)amino]phenyl]pentan-3-one has a molecular weight of 440.63 g/mol, XLogP of 5.11, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-[ethyl(2-methoxyethyl)amino]phenyl]pentan-3-one is sourced from PubChem (CID 174404931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).