1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-[2-(4-methylphenyl)phenyl]propan-1-one

C28H32N2O — CID 139836707

IUPAC1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-[2-(4-methylphenyl)phenyl]propan-1-one
SMILESCc1ccc(-c2ccccc2CCC(=O)N2CC(CN(C)C)Cc3ccccc32)cc1
InChIInChI=1S/C28H32N2O/c1-21-12-14-24(15-13-21)26-10-6-4-8-23(26)16-17-28(31)30-20-22(19-29(2)3)18-25-9-5-7-11-27(25)30/h4-15,22H,16-20H2,1-3H3
InChIKeyVHPHAPFVUNUWAP-UHFFFAOYSA-N
MW412.58 g/mol
LogP5.36
Rot. Bonds6

About 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-[2-(4-methylphenyl)phenyl]propan-1-one

1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-[2-(4-methylphenyl)phenyl]propan-1-one (PubChem CID 139836707) has the molecular formula C28H32N2O and a molecular weight of 412.58 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-[2-(4-methylphenyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-[2-(4-methylphenyl)phenyl]propan-1-one
PubChem CID139836707
Molecular FormulaC28H32N2O
Molecular Weight412.58 g/mol
Exact Mass412.25
IUPAC Name1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-[2-(4-methylphenyl)phenyl]propan-1-one
SMILESCc1ccc(-c2ccccc2CCC(=O)N2CC(CN(C)C)Cc3ccccc32)cc1
InChIInChI=1S/C28H32N2O/c1-21-12-14-24(15-13-21)26-10-6-4-8-23(26)16-17-28(31)30-20-22(19-29(2)3)18-25-9-5-7-11-27(25)30/h4-15,22H,16-20H2,1-3H3
InChIKeyVHPHAPFVUNUWAP-UHFFFAOYSA-N
XLogP5.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 18333101
1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-[3-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-5-yl]propan-1-one
CID 18333079
1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(4-phenylmethoxyphenyl)propan-1-one
CID 70205812
1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-[3-(6-methoxy-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 15542905
3-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;oxalic acid
CID 70237674
3-(4-phenylphenyl)-1-[3-(piperidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 15542921
1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)ethanone;oxalic acid
CID 18332998
N,N-dimethyl-1-[1-[2-(4-phenylphenyl)ethylsulfonyl]-3,4-dihydro-2H-quinolin-3-yl]methanamine
CID 18333060
1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-pyridin-3-ylprop-2-en-1-one;oxalic acid
CID 160858708
(2R)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 20712075
3-(4-phenylphenyl)-1-[3-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 15542917
3-amino-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 63466515

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-[2-(4-methylphenyl)phenyl]propan-1-one?
The IUPAC name of 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-[2-(4-methylphenyl)phenyl]propan-1-one (CID 139836707) is 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-[2-(4-methylphenyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-[2-(4-methylphenyl)phenyl]propan-1-one?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-[2-(4-methylphenyl)phenyl]propan-1-one is Cc1ccc(-c2ccccc2CCC(=O)N2CC(CN(C)C)Cc3ccccc32)cc1.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-[2-(4-methylphenyl)phenyl]propan-1-one?
The InChIKey is VHPHAPFVUNUWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O/c1-21-12-14-24(15-13-21)26-10-6-4-8-23(26)16-17-28(31)30-20-22(19-29(2)3)18-25-9-5-7-11-27(25)30/h4-15,22H,16-20H2,1-3H3.
What are the key properties of 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-[2-(4-methylphenyl)phenyl]propan-1-one?
1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-[2-(4-methylphenyl)phenyl]propan-1-one has a molecular weight of 412.58 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-[2-(4-methylphenyl)phenyl]propan-1-one is sourced from PubChem (CID 139836707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).