3-[2-[4-(diethylamino)butoxy]-5-(2-methylphenyl)phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one

C33H42N2O2 — CID 69214903

IUPAC3-[2-[4-(diethylamino)butoxy]-5-(2-methylphenyl)phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
SMILESCCN(CC)CCCCOc1ccc(-c2ccccc2C)cc1C=CC(=O)c1ccccc1CN(C)C
InChIInChI=1S/C33H42N2O2/c1-6-35(7-2)22-12-13-23-37-33-21-19-27(30-16-10-8-14-26(30)3)24-28(33)18-20-32(36)31-17-11-9-15-29(31)25-34(4)5/h8-11,14-21,24H,6-7,12-13,22-23,25H2,1-5H3
InChIKeyKVNLLCANRHBEGC-UHFFFAOYSA-N
MW498.71 g/mol
LogP7.12
Rot. Bonds14

About 3-[2-[4-(diethylamino)butoxy]-5-(2-methylphenyl)phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one

3-[2-[4-(diethylamino)butoxy]-5-(2-methylphenyl)phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one (PubChem CID 69214903) has the molecular formula C33H42N2O2 and a molecular weight of 498.71 g/mol. Its IUPAC name is 3-[2-[4-(diethylamino)butoxy]-5-(2-methylphenyl)phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[2-[4-(diethylamino)butoxy]-5-(2-methylphenyl)phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
PubChem CID69214903
Molecular FormulaC33H42N2O2
Molecular Weight498.71 g/mol
Exact Mass498.32
IUPAC Name3-[2-[4-(diethylamino)butoxy]-5-(2-methylphenyl)phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
SMILESCCN(CC)CCCCOc1ccc(-c2ccccc2C)cc1C=CC(=O)c1ccccc1CN(C)C
InChIInChI=1S/C33H42N2O2/c1-6-35(7-2)22-12-13-23-37-33-21-19-27(30-16-10-8-14-26(30)3)24-28(33)18-20-32(36)31-17-11-9-15-29(31)25-34(4)5/h8-11,14-21,24H,6-7,12-13,22-23,25H2,1-5H3
InChIKeyKVNLLCANRHBEGC-UHFFFAOYSA-N
XLogP7.12
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2-[4-(diethylamino)butoxy]-5-(2-methylphenyl)phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(methylamino)butoxy]-5-(2-methylphenyl)phenyl]prop-2-en-1-one
CID 69218940
3-[5-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
CID 69219400
1-(2-butoxyphenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one
CID 69216160
2-(dimethylamino)-N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(2-methylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide
CID 69218995
3-[2-[2-(dimethylamino)ethoxy]-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 69216080
(E)-3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methylphenyl)phenyl]prop-2-en-1-one
CID 68744871
(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[2-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one
CID 11157707
1-[2-[(dimethylamino)methyl]phenyl]-3-[6-[3-(dimethylamino)propyl-methylamino]-2-methyl-3-phenylphenyl]prop-2-en-1-one
CID 68747330
3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
CID 68745157
(E)-3-(2-butoxy-5-ethylphenyl)-1-(2-butoxyphenyl)prop-2-en-1-one
CID 70017444
(E)-1-[2-[(dimethylamino)methyl]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 10380856
3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 69217290

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(diethylamino)butoxy]-5-(2-methylphenyl)phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one?
The IUPAC name of 3-[2-[4-(diethylamino)butoxy]-5-(2-methylphenyl)phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one (CID 69214903) is 3-[2-[4-(diethylamino)butoxy]-5-(2-methylphenyl)phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-[2-[4-(diethylamino)butoxy]-5-(2-methylphenyl)phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one?
The canonical SMILES for 3-[2-[4-(diethylamino)butoxy]-5-(2-methylphenyl)phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one is CCN(CC)CCCCOc1ccc(-c2ccccc2C)cc1C=CC(=O)c1ccccc1CN(C)C.
What is the InChIKey of 3-[2-[4-(diethylamino)butoxy]-5-(2-methylphenyl)phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one?
The InChIKey is KVNLLCANRHBEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O2/c1-6-35(7-2)22-12-13-23-37-33-21-19-27(30-16-10-8-14-26(30)3)24-28(33)18-20-32(36)31-17-11-9-15-29(31)25-34(4)5/h8-11,14-21,24H,6-7,12-13,22-23,25H2,1-5H3.
What are the key properties of 3-[2-[4-(diethylamino)butoxy]-5-(2-methylphenyl)phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one?
3-[2-[4-(diethylamino)butoxy]-5-(2-methylphenyl)phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one has a molecular weight of 498.71 g/mol, XLogP of 7.12, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(diethylamino)butoxy]-5-(2-methylphenyl)phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 69214903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).