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

C30H36N2O2 — CID 69218940

IUPAC3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(methylamino)butoxy]-5-(2-methylphenyl)phenyl]prop-2-en-1-one
SMILESCNCCCCOc1ccc(-c2ccccc2C)cc1C(=O)C=Cc1ccccc1CN(C)C
InChIInChI=1S/C30H36N2O2/c1-23-11-5-8-14-27(23)25-16-18-30(34-20-10-9-19-31-2)28(21-25)29(33)17-15-24-12-6-7-13-26(24)22-32(3)4/h5-8,11-18,21,31H,9-10,19-20,22H2,1-4H3
InChIKeyMXXJXPCKFJRJFU-UHFFFAOYSA-N
MW456.63 g/mol
LogP6.00
Rot. Bonds12

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

3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(methylamino)butoxy]-5-(2-methylphenyl)phenyl]prop-2-en-1-one (PubChem CID 69218940) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is 3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(methylamino)butoxy]-5-(2-methylphenyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(methylamino)butoxy]-5-(2-methylphenyl)phenyl]prop-2-en-1-one
PubChem CID69218940
Molecular FormulaC30H36N2O2
Molecular Weight456.63 g/mol
Exact Mass456.28
IUPAC Name3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(methylamino)butoxy]-5-(2-methylphenyl)phenyl]prop-2-en-1-one
SMILESCNCCCCOc1ccc(-c2ccccc2C)cc1C(=O)C=Cc1ccccc1CN(C)C
InChIInChI=1S/C30H36N2O2/c1-23-11-5-8-14-27(23)25-16-18-30(34-20-10-9-19-31-2)28(21-25)29(33)17-15-24-12-6-7-13-26(24)22-32(3)4/h5-8,11-18,21,31H,9-10,19-20,22H2,1-4H3
InChIKeyMXXJXPCKFJRJFU-UHFFFAOYSA-N
XLogP6.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 56.00
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-[2-[4-(diethylamino)butoxy]-5-(2-methylphenyl)phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
CID 69214903
(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
3-[5-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
CID 69219400
3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[3-[3-(dimethylamino)propylamino]-5-(2-methylphenyl)phenyl]prop-2-en-1-one
CID 68743337
1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 69218165
2-(dimethylamino)-N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(2-methylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide
CID 69218995
1-(2-butoxyphenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one
CID 69216160
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]prop-2-enoic acid
CID 82239064
(E)-3-(2-chloro-4-methoxyphenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]prop-2-en-1-one
CID 10320799
3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
CID 68745157
1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 69217633

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(methylamino)butoxy]-5-(2-methylphenyl)phenyl]prop-2-en-1-one?
The IUPAC name of 3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(methylamino)butoxy]-5-(2-methylphenyl)phenyl]prop-2-en-1-one (CID 69218940) is 3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(methylamino)butoxy]-5-(2-methylphenyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(methylamino)butoxy]-5-(2-methylphenyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(methylamino)butoxy]-5-(2-methylphenyl)phenyl]prop-2-en-1-one is CNCCCCOc1ccc(-c2ccccc2C)cc1C(=O)C=Cc1ccccc1CN(C)C.
What is the InChIKey of 3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(methylamino)butoxy]-5-(2-methylphenyl)phenyl]prop-2-en-1-one?
The InChIKey is MXXJXPCKFJRJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O2/c1-23-11-5-8-14-27(23)25-16-18-30(34-20-10-9-19-31-2)28(21-25)29(33)17-15-24-12-6-7-13-26(24)22-32(3)4/h5-8,11-18,21,31H,9-10,19-20,22H2,1-4H3.
What are the key properties of 3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(methylamino)butoxy]-5-(2-methylphenyl)phenyl]prop-2-en-1-one?
3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(methylamino)butoxy]-5-(2-methylphenyl)phenyl]prop-2-en-1-one has a molecular weight of 456.63 g/mol, XLogP of 6.00, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(methylamino)butoxy]-5-(2-methylphenyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 69218940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).