N-(4-chlorophenyl)-N-[1-[4-(3-imidazol-1-yl-3-methylbutoxy)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide

C33H35ClN4O3 — CID 68924149

IUPACN-(4-chlorophenyl)-N-[1-[4-(3-imidazol-1-yl-3-methylbutoxy)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
SMILESCC(=O)N(c1ccc(Cl)cc1)C1CC(C)N(C(=O)c2ccc(OCCC(C)(C)n3ccnc3)cc2)c2ccccc21
InChIInChI=1S/C33H35ClN4O3/c1-23-21-31(38(24(2)39)27-13-11-26(34)12-14-27)29-7-5-6-8-30(29)37(23)32(40)25-9-15-28(16-10-25)41-20-17-33(3,4)36-19-18-35-22-36/h5-16,18-19,22-23,31H,17,20-21H2,1-4H3
InChIKeyPBUKCIIXEWCYOG-UHFFFAOYSA-N
MW571.12 g/mol
LogP7.27
Rot. Bonds8

About N-(4-chlorophenyl)-N-[1-[4-(3-imidazol-1-yl-3-methylbutoxy)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide

N-(4-chlorophenyl)-N-[1-[4-(3-imidazol-1-yl-3-methylbutoxy)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide (PubChem CID 68924149) has the molecular formula C33H35ClN4O3 and a molecular weight of 571.12 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-[1-[4-(3-imidazol-1-yl-3-methylbutoxy)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-[1-[4-(3-imidazol-1-yl-3-methylbutoxy)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
PubChem CID68924149
Molecular FormulaC33H35ClN4O3
Molecular Weight571.12 g/mol
Exact Mass570.24
IUPAC NameN-(4-chlorophenyl)-N-[1-[4-(3-imidazol-1-yl-3-methylbutoxy)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
SMILESCC(=O)N(c1ccc(Cl)cc1)C1CC(C)N(C(=O)c2ccc(OCCC(C)(C)n3ccnc3)cc2)c2ccccc21
InChIInChI=1S/C33H35ClN4O3/c1-23-21-31(38(24(2)39)27-13-11-26(34)12-14-27)29-7-5-6-8-30(29)37(23)32(40)25-9-15-28(16-10-25)41-20-17-33(3,4)36-19-18-35-22-36/h5-16,18-19,22-23,31H,17,20-21H2,1-4H3
InChIKeyPBUKCIIXEWCYOG-UHFFFAOYSA-N
XLogP7.27
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.12
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide
CID 58859825
4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide
CID 68926318
N-[1-[4-(3-aminopropoxy)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide
CID 68921537
N-(4-chlorophenyl)-N-[2-methyl-1-[4-(3-pyrrol-1-ylpropoxy)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 68921766
4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N-methylanilino]-2,2-dimethylbutanoic acid
CID 11671312
3-[[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]methyl]benzoic acid
CID 68921381
N-(4-chlorophenyl)-N-[1-(4-iodobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 76613782
N-(4-chlorophenyl)-N-[2-methyl-1-[4-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]benzoyl]-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 68923999
4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]cyclohexane-1-carboxylic acid
CID 68921611
2-[4-[acetyl-[2-methyl-1-(4-propoxybenzoyl)-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetic acid
CID 143124405
N-(4-chlorophenyl)-N-[1-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-5-yl)methoxy]benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 68920823
4-[4-[4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanoic acid
CID 67164811

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-[1-[4-(3-imidazol-1-yl-3-methylbutoxy)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-N-[1-[4-(3-imidazol-1-yl-3-methylbutoxy)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide (CID 68924149) is N-(4-chlorophenyl)-N-[1-[4-(3-imidazol-1-yl-3-methylbutoxy)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-[1-[4-(3-imidazol-1-yl-3-methylbutoxy)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-N-[1-[4-(3-imidazol-1-yl-3-methylbutoxy)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide is CC(=O)N(c1ccc(Cl)cc1)C1CC(C)N(C(=O)c2ccc(OCCC(C)(C)n3ccnc3)cc2)c2ccccc21.
What is the InChIKey of N-(4-chlorophenyl)-N-[1-[4-(3-imidazol-1-yl-3-methylbutoxy)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide?
The InChIKey is PBUKCIIXEWCYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN4O3/c1-23-21-31(38(24(2)39)27-13-11-26(34)12-14-27)29-7-5-6-8-30(29)37(23)32(40)25-9-15-28(16-10-25)41-20-17-33(3,4)36-19-18-35-22-36/h5-16,18-19,22-23,31H,17,20-21H2,1-4H3.
What are the key properties of N-(4-chlorophenyl)-N-[1-[4-(3-imidazol-1-yl-3-methylbutoxy)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide?
N-(4-chlorophenyl)-N-[1-[4-(3-imidazol-1-yl-3-methylbutoxy)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide has a molecular weight of 571.12 g/mol, XLogP of 7.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-[1-[4-(3-imidazol-1-yl-3-methylbutoxy)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide is sourced from PubChem (CID 68924149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).