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

C31H39N3O2 — CID 68743337

IUPAC3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[3-[3-(dimethylamino)propylamino]-5-(2-methylphenyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2cc(NCCCN(C)C)cc(-c3ccccc3C)c2)c(CN(C)C)c1
InChIInChI=1S/C31H39N3O2/c1-23-10-7-8-11-30(23)25-18-26(20-28(19-25)32-16-9-17-33(2)3)31(35)15-13-24-12-14-29(36-6)21-27(24)22-34(4)5/h7-8,10-15,18-21,32H,9,16-17,22H2,1-6H3
InChIKeyQKWPJIJRNCCQOR-UHFFFAOYSA-N
MW485.67 g/mol
LogP5.99
Rot. Bonds12

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

3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[3-[3-(dimethylamino)propylamino]-5-(2-methylphenyl)phenyl]prop-2-en-1-one (PubChem CID 68743337) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is 3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[3-[3-(dimethylamino)propylamino]-5-(2-methylphenyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[3-[3-(dimethylamino)propylamino]-5-(2-methylphenyl)phenyl]prop-2-en-1-one
PubChem CID68743337
Molecular FormulaC31H39N3O2
Molecular Weight485.67 g/mol
Exact Mass485.30
IUPAC Name3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[3-[3-(dimethylamino)propylamino]-5-(2-methylphenyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2cc(NCCCN(C)C)cc(-c3ccccc3C)c2)c(CN(C)C)c1
InChIInChI=1S/C31H39N3O2/c1-23-10-7-8-11-30(23)25-18-26(20-28(19-25)32-16-9-17-33(2)3)31(35)15-13-24-12-14-29(36-6)21-27(24)22-34(4)5/h7-8,10-15,18-21,32H,9,16-17,22H2,1-6H3
InChIKeyQKWPJIJRNCCQOR-UHFFFAOYSA-N
XLogP5.99
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(dimethylamino)propylamino]-5-(2-methylphenyl)benzaldehyde
CID 87559420
3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(methylamino)butoxy]-5-(2-methylphenyl)phenyl]prop-2-en-1-one
CID 69218940
1-(2,5-dimethoxyphenyl)-3-[2-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one
CID 68744672
(E)-3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one
CID 68744370
(E)-1-[2-[(dimethylamino)methyl]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 10380856
3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
CID 68745157
2-(dimethylamino)-N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(2-methylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide
CID 69218995
3-[5-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
CID 69219400
(E)-3-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448321
3-[2-[4-(diethylamino)butoxy]-5-(2-methylphenyl)phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
CID 69214903
3-[2-[2-(dimethylamino)ethoxy]-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 69216080
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-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[3-[3-(dimethylamino)propylamino]-5-(2-methylphenyl)phenyl]prop-2-en-1-one?
The IUPAC name of 3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[3-[3-(dimethylamino)propylamino]-5-(2-methylphenyl)phenyl]prop-2-en-1-one (CID 68743337) is 3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[3-[3-(dimethylamino)propylamino]-5-(2-methylphenyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[3-[3-(dimethylamino)propylamino]-5-(2-methylphenyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[3-[3-(dimethylamino)propylamino]-5-(2-methylphenyl)phenyl]prop-2-en-1-one is COc1ccc(C=CC(=O)c2cc(NCCCN(C)C)cc(-c3ccccc3C)c2)c(CN(C)C)c1.
What is the InChIKey of 3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[3-[3-(dimethylamino)propylamino]-5-(2-methylphenyl)phenyl]prop-2-en-1-one?
The InChIKey is QKWPJIJRNCCQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O2/c1-23-10-7-8-11-30(23)25-18-26(20-28(19-25)32-16-9-17-33(2)3)31(35)15-13-24-12-14-29(36-6)21-27(24)22-34(4)5/h7-8,10-15,18-21,32H,9,16-17,22H2,1-6H3.
What are the key properties of 3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[3-[3-(dimethylamino)propylamino]-5-(2-methylphenyl)phenyl]prop-2-en-1-one?
3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[3-[3-(dimethylamino)propylamino]-5-(2-methylphenyl)phenyl]prop-2-en-1-one has a molecular weight of 485.67 g/mol, XLogP of 5.99, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[3-[3-(dimethylamino)propylamino]-5-(2-methylphenyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 68743337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).