3-chloro-N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]benzamide

C22H25ClN2O2 — CID 142580111

IUPAC3-chloro-N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]benzamide
SMILESCC(C)CC(=O)N1CCCc2cc(CNC(=O)c3cccc(Cl)c3)ccc21
InChIInChI=1S/C22H25ClN2O2/c1-15(2)11-21(26)25-10-4-6-17-12-16(8-9-20(17)25)14-24-22(27)18-5-3-7-19(23)13-18/h3,5,7-9,12-13,15H,4,6,10-11,14H2,1-2H3,(H,24,27)
InChIKeyLZNXFWOXZZTVQN-UHFFFAOYSA-N
MW384.91 g/mol
LogP4.60
Rot. Bonds5

About 3-chloro-N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]benzamide

3-chloro-N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]benzamide (PubChem CID 142580111) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is 3-chloro-N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]benzamide
PubChem CID142580111
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Name3-chloro-N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]benzamide
SMILESCC(C)CC(=O)N1CCCc2cc(CNC(=O)c3cccc(Cl)c3)ccc21
InChIInChI=1S/C22H25ClN2O2/c1-15(2)11-21(26)25-10-4-6-17-12-16(8-9-20(17)25)14-24-22(27)18-5-3-7-19(23)13-18/h3,5,7-9,12-13,15H,4,6,10-11,14H2,1-2H3,(H,24,27)
InChIKeyLZNXFWOXZZTVQN-UHFFFAOYSA-N
XLogP4.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]-4-(trifluoromethyl)benzamide
CID 142580229
2-chloro-N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]benzamide
CID 53093940
[1-(3-chlorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]methylcarbamic acid
CID 155093178
4-chloro-N-[[1-(3-methylbenzoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]benzamide
CID 142580537
N-[(2R)-butan-2-yl]-1-(3-chlorobenzoyl)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 94086775
1-[6-[3-(3,4-dichlorophenyl)-3-oxopropyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-1-one
CID 159263251
3-methyl-N-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]butanamide
CID 53093588
1-[6-(2-aminoacetyl)-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-1-one
CID 82341227
5-[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]pentanoic acid
CID 95414286
3-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzamide
CID 110787066
N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]propane-1-sulfonamide
CID 53092613
3-methyl-1-[6-[3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
CID 158471826

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]benzamide?
The IUPAC name of 3-chloro-N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]benzamide (CID 142580111) is 3-chloro-N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]benzamide?
The canonical SMILES for 3-chloro-N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]benzamide is CC(C)CC(=O)N1CCCc2cc(CNC(=O)c3cccc(Cl)c3)ccc21.
What is the InChIKey of 3-chloro-N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]benzamide?
The InChIKey is LZNXFWOXZZTVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2/c1-15(2)11-21(26)25-10-4-6-17-12-16(8-9-20(17)25)14-24-22(27)18-5-3-7-19(23)13-18/h3,5,7-9,12-13,15H,4,6,10-11,14H2,1-2H3,(H,24,27).
What are the key properties of 3-chloro-N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]benzamide?
3-chloro-N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]benzamide has a molecular weight of 384.91 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]benzamide is sourced from PubChem (CID 142580111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).