N-[4-[3-chloro-4-(2-phenylpropyl)anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide

C32H34ClN5O — CID 152844480

IUPACN-[4-[3-chloro-4-(2-phenylpropyl)anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide
SMILESCc1cc2ncc(C#N)c(Nc3ccc(CC(C)c4ccccc4)c(Cl)c3)c2cc1NC(=O)CCCN(C)C
InChIInChI=1S/C32H34ClN5O/c1-21(23-9-6-5-7-10-23)15-24-12-13-26(17-28(24)33)36-32-25(19-34)20-35-30-16-22(2)29(18-27(30)32)37-31(39)11-8-14-38(3)4/h5-7,9-10,12-13,16-18,20-21H,8,11,14-15H2,1-4H3,(H,35,36)(H,37,39)
InChIKeySZXULCOMYXFTPM-UHFFFAOYSA-N
MW540.11 g/mol
LogP7.44
Rot. Bonds10

About N-[4-[3-chloro-4-(2-phenylpropyl)anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide

N-[4-[3-chloro-4-(2-phenylpropyl)anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 152844480) has the molecular formula C32H34ClN5O and a molecular weight of 540.11 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(2-phenylpropyl)anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

Compound NameN-[4-[3-chloro-4-(2-phenylpropyl)anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide
PubChem CID152844480
Molecular FormulaC32H34ClN5O
Molecular Weight540.11 g/mol
Exact Mass539.25
IUPAC NameN-[4-[3-chloro-4-(2-phenylpropyl)anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide
SMILESCc1cc2ncc(C#N)c(Nc3ccc(CC(C)c4ccccc4)c(Cl)c3)c2cc1NC(=O)CCCN(C)C
InChIInChI=1S/C32H34ClN5O/c1-21(23-9-6-5-7-10-23)15-24-12-13-26(17-28(24)33)36-32-25(19-34)20-35-30-16-22(2)29(18-27(30)32)37-31(39)11-8-14-38(3)4/h5-7,9-10,12-13,16-18,20-21H,8,11,14-15H2,1-4H3,(H,35,36)(H,37,39)
InChIKeySZXULCOMYXFTPM-UHFFFAOYSA-N
XLogP7.44
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.11
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[3-chloro-4-[2-(3-methyl-2-pyridinyl)-2-oxoethyl]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide
CID 148796293
N-[4-[3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide
CID 160934001
N-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide
CID 145220465
N-[4-[2-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide
CID 159239064
N-[4-[3-chloro-4-[[5-[[[4-[[4-[3-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-4-methyl-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide
CID 145220477
N-[4-[3-chloro-4-[(5-methylpiperazin-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide
CID 155109781
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-methylquinolin-6-yl]benzamide
CID 158838037
N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide
CID 145220782
N-[4-(3-chloro-4-morpholin-4-ylanilino)-3-cyano-7-methylquinolin-6-yl]acetamide
CID 158177329
N-[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide
CID 145220722
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methoxybutanamide
CID 145220736
N-[3-cyano-4-(3-fluoroanilino)-7-methylquinolin-6-yl]acetamide
CID 149098326

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-(2-phenylpropyl)anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide?
The IUPAC name of N-[4-[3-chloro-4-(2-phenylpropyl)anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide (CID 152844480) is N-[4-[3-chloro-4-(2-phenylpropyl)anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide.
What is the SMILES notation for N-[4-[3-chloro-4-(2-phenylpropyl)anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide?
The canonical SMILES for N-[4-[3-chloro-4-(2-phenylpropyl)anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide is Cc1cc2ncc(C#N)c(Nc3ccc(CC(C)c4ccccc4)c(Cl)c3)c2cc1NC(=O)CCCN(C)C.
What is the InChIKey of N-[4-[3-chloro-4-(2-phenylpropyl)anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide?
The InChIKey is SZXULCOMYXFTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN5O/c1-21(23-9-6-5-7-10-23)15-24-12-13-26(17-28(24)33)36-32-25(19-34)20-35-30-16-22(2)29(18-27(30)32)37-31(39)11-8-14-38(3)4/h5-7,9-10,12-13,16-18,20-21H,8,11,14-15H2,1-4H3,(H,35,36)(H,37,39).
What are the key properties of N-[4-[3-chloro-4-(2-phenylpropyl)anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide?
N-[4-[3-chloro-4-(2-phenylpropyl)anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 540.11 g/mol, XLogP of 7.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-chloro-4-(2-phenylpropyl)anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 152844480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).