2-[3-[(dimethylamino)methyl]-2-phenylquinolin-4-yl]-N-[(1S)-1-phenylpropyl]acetamide;hydrochloride

C29H32ClN3O — CID 139754977

IUPAC2-[3-[(dimethylamino)methyl]-2-phenylquinolin-4-yl]-N-[(1S)-1-phenylpropyl]acetamide;hydrochloride
SMILESCC[C@H](NC(=O)Cc1c(CN(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1.Cl
InChIInChI=1S/C29H31N3O.ClH/c1-4-26(21-13-7-5-8-14-21)30-28(33)19-24-23-17-11-12-18-27(23)31-29(25(24)20-32(2)3)22-15-9-6-10-16-22;/h5-18,26H,4,19-20H2,1-3H3,(H,30,33);1H/t26-;/m0./s1
InChIKeyJFKVDLBVORLKEK-SNYZSRNZSA-N
MW474.05 g/mol
LogP6.20
Rot. Bonds8

About 2-[3-[(dimethylamino)methyl]-2-phenylquinolin-4-yl]-N-[(1S)-1-phenylpropyl]acetamide;hydrochloride

2-[3-[(dimethylamino)methyl]-2-phenylquinolin-4-yl]-N-[(1S)-1-phenylpropyl]acetamide;hydrochloride (PubChem CID 139754977) has the molecular formula C29H32ClN3O and a molecular weight of 474.05 g/mol. Its IUPAC name is 2-[3-[(dimethylamino)methyl]-2-phenylquinolin-4-yl]-N-[(1S)-1-phenylpropyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[3-[(dimethylamino)methyl]-2-phenylquinolin-4-yl]-N-[(1S)-1-phenylpropyl]acetamide;hydrochloride
PubChem CID139754977
Molecular FormulaC29H32ClN3O
Molecular Weight474.05 g/mol
Exact Mass473.22
IUPAC Name2-[3-[(dimethylamino)methyl]-2-phenylquinolin-4-yl]-N-[(1S)-1-phenylpropyl]acetamide;hydrochloride
SMILESCC[C@H](NC(=O)Cc1c(CN(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1.Cl
InChIInChI=1S/C29H31N3O.ClH/c1-4-26(21-13-7-5-8-14-21)30-28(33)19-24-23-17-11-12-18-27(23)31-29(25(24)20-32(2)3)22-15-9-6-10-16-22;/h5-18,26H,4,19-20H2,1-3H3,(H,30,33);1H/t26-;/m0./s1
InChIKeyJFKVDLBVORLKEK-SNYZSRNZSA-N
XLogP6.20
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.05
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(dimethylamino)acetyl]amino]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 10600296
N-(2-cyano-1-phenylethyl)-3-[(dimethylamino)methyl]-2-phenylquinoline-4-carboxamide
CID 71206675
3-amino-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 10762413
3-(bromomethyl)-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide;3-[(dimethylamino)methyl]-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide;N,N-dimethyl-1-[2-phenyl-4-(1-phenylpropylcarbamoyl)quinolin-3-yl]methanamine oxide;3-methyl-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide
CID 157269320
2-(3-ethyl-2-phenylquinolin-4-yl)acetic acid
CID 21283577
3-(ethylsulfonylamino)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 23649246
methyl 3-[(dimethylamino)methyl]-2-phenylquinoline-4-carboxylate
CID 10781962
2-phenyl-N-[(1S)-1-phenylpropyl]-3-(tritritiomethoxy)quinoline-4-carboxamide
CID 25261797
3-hydroxy-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide;3-hydroxy-2-phenylquinoline-4-carboxylic acid;1-phenylpropan-1-amine
CID 158520484
3-(1-amino-3-phenylpropoxy)-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide;hydrochloride
CID 174403514
N-[1-(3-fluorophenyl)propyl]-3-(methanesulfonamido)-2-phenylquinoline-4-carboxamide
CID 23649190
N-benzyl-2-(3-methyl-2-phenylquinolin-4-yl)acetamide
CID 139934118

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(dimethylamino)methyl]-2-phenylquinolin-4-yl]-N-[(1S)-1-phenylpropyl]acetamide;hydrochloride?
The IUPAC name of 2-[3-[(dimethylamino)methyl]-2-phenylquinolin-4-yl]-N-[(1S)-1-phenylpropyl]acetamide;hydrochloride (CID 139754977) is 2-[3-[(dimethylamino)methyl]-2-phenylquinolin-4-yl]-N-[(1S)-1-phenylpropyl]acetamide;hydrochloride.
What is the SMILES notation for 2-[3-[(dimethylamino)methyl]-2-phenylquinolin-4-yl]-N-[(1S)-1-phenylpropyl]acetamide;hydrochloride?
The canonical SMILES for 2-[3-[(dimethylamino)methyl]-2-phenylquinolin-4-yl]-N-[(1S)-1-phenylpropyl]acetamide;hydrochloride is CC[C@H](NC(=O)Cc1c(CN(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1.Cl.
What is the InChIKey of 2-[3-[(dimethylamino)methyl]-2-phenylquinolin-4-yl]-N-[(1S)-1-phenylpropyl]acetamide;hydrochloride?
The InChIKey is JFKVDLBVORLKEK-SNYZSRNZSA-N. The full InChI is InChI=1S/C29H31N3O.ClH/c1-4-26(21-13-7-5-8-14-21)30-28(33)19-24-23-17-11-12-18-27(23)31-29(25(24)20-32(2)3)22-15-9-6-10-16-22;/h5-18,26H,4,19-20H2,1-3H3,(H,30,33);1H/t26-;/m0./s1.
What are the key properties of 2-[3-[(dimethylamino)methyl]-2-phenylquinolin-4-yl]-N-[(1S)-1-phenylpropyl]acetamide;hydrochloride?
2-[3-[(dimethylamino)methyl]-2-phenylquinolin-4-yl]-N-[(1S)-1-phenylpropyl]acetamide;hydrochloride has a molecular weight of 474.05 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(dimethylamino)methyl]-2-phenylquinolin-4-yl]-N-[(1S)-1-phenylpropyl]acetamide;hydrochloride is sourced from PubChem (CID 139754977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).