5,7-dimethyl-2-[(4-oxo-4-phenylbutyl)amino]quinoline-3-carbonitrile

C22H21N3O — CID 159003973

IUPAC5,7-dimethyl-2-[(4-oxo-4-phenylbutyl)amino]quinoline-3-carbonitrile
SMILESCc1cc(C)c2cc(C#N)c(NCCCC(=O)c3ccccc3)nc2c1
InChIInChI=1S/C22H21N3O/c1-15-11-16(2)19-13-18(14-23)22(25-20(19)12-15)24-10-6-9-21(26)17-7-4-3-5-8-17/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,24,25)
InChIKeyKHOGGSQTJVNHCO-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.80
Rot. Bonds6

About 5,7-dimethyl-2-[(4-oxo-4-phenylbutyl)amino]quinoline-3-carbonitrile

5,7-dimethyl-2-[(4-oxo-4-phenylbutyl)amino]quinoline-3-carbonitrile (PubChem CID 159003973) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 5,7-dimethyl-2-[(4-oxo-4-phenylbutyl)amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name5,7-dimethyl-2-[(4-oxo-4-phenylbutyl)amino]quinoline-3-carbonitrile
PubChem CID159003973
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name5,7-dimethyl-2-[(4-oxo-4-phenylbutyl)amino]quinoline-3-carbonitrile
SMILESCc1cc(C)c2cc(C#N)c(NCCCC(=O)c3ccccc3)nc2c1
InChIInChI=1S/C22H21N3O/c1-15-11-16(2)19-13-18(14-23)22(25-20(19)12-15)24-10-6-9-21(26)17-7-4-3-5-8-17/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,24,25)
InChIKeyKHOGGSQTJVNHCO-UHFFFAOYSA-N
XLogP4.80
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide
CID 3221738
N-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]cyclopropanecarboxamide
CID 4523986
N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]propanamide
CID 3221711
1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(2,4-difluorophenyl)urea
CID 43815089
(2R)-N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]oxolane-2-carboxamide
CID 7434796
1-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea
CID 3221575
1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 3221635
N-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethyl]acetamide
CID 3221668
1-(2-chlorophenyl)-3-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]urea
CID 43815044
1-[3-[(3-cyano-7-methylquinolin-2-yl)amino]propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 43815057
2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanyl-N-(2-ethylphenyl)acetamide
CID 1450256
2-bromo-N-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]benzamide
CID 44754479

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-[(4-oxo-4-phenylbutyl)amino]quinoline-3-carbonitrile?
The IUPAC name of 5,7-dimethyl-2-[(4-oxo-4-phenylbutyl)amino]quinoline-3-carbonitrile (CID 159003973) is 5,7-dimethyl-2-[(4-oxo-4-phenylbutyl)amino]quinoline-3-carbonitrile.
What is the SMILES notation for 5,7-dimethyl-2-[(4-oxo-4-phenylbutyl)amino]quinoline-3-carbonitrile?
The canonical SMILES for 5,7-dimethyl-2-[(4-oxo-4-phenylbutyl)amino]quinoline-3-carbonitrile is Cc1cc(C)c2cc(C#N)c(NCCCC(=O)c3ccccc3)nc2c1.
What is the InChIKey of 5,7-dimethyl-2-[(4-oxo-4-phenylbutyl)amino]quinoline-3-carbonitrile?
The InChIKey is KHOGGSQTJVNHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-15-11-16(2)19-13-18(14-23)22(25-20(19)12-15)24-10-6-9-21(26)17-7-4-3-5-8-17/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,24,25).
What are the key properties of 5,7-dimethyl-2-[(4-oxo-4-phenylbutyl)amino]quinoline-3-carbonitrile?
5,7-dimethyl-2-[(4-oxo-4-phenylbutyl)amino]quinoline-3-carbonitrile has a molecular weight of 343.43 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-[(4-oxo-4-phenylbutyl)amino]quinoline-3-carbonitrile is sourced from PubChem (CID 159003973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).