3-(1,3-benzodioxol-5-yl)-N-(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)propanamide

C26H25ClN2O3 — CID 59297033

IUPAC3-(1,3-benzodioxol-5-yl)-N-(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)NC1Cc2cc(Cl)ccc2N(Cc2ccccc2)C1
InChIInChI=1S/C26H25ClN2O3/c27-21-8-9-23-20(13-21)14-22(16-29(23)15-19-4-2-1-3-5-19)28-26(30)11-7-18-6-10-24-25(12-18)32-17-31-24/h1-6,8-10,12-13,22H,7,11,14-17H2,(H,28,30)
InChIKeySLAQJNOAZZIQBH-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.75
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)propanamide

3-(1,3-benzodioxol-5-yl)-N-(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)propanamide (PubChem CID 59297033) has the molecular formula C26H25ClN2O3 and a molecular weight of 448.95 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)propanamide
PubChem CID59297033
Molecular FormulaC26H25ClN2O3
Molecular Weight448.95 g/mol
Exact Mass448.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)NC1Cc2cc(Cl)ccc2N(Cc2ccccc2)C1
InChIInChI=1S/C26H25ClN2O3/c27-21-8-9-23-20(13-21)14-22(16-29(23)15-19-4-2-1-3-5-19)28-26(30)11-7-18-6-10-24-25(12-18)32-17-31-24/h1-6,8-10,12-13,22H,7,11,14-17H2,(H,28,30)
InChIKeySLAQJNOAZZIQBH-UHFFFAOYSA-N
XLogP4.75
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)carbamic acid
CID 66757512
N-[1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide
CID 58674919
N-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-3-phenylpropanamide
CID 46456295
N-(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)-2-phenylmethoxypropanamide
CID 68580973
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1,3-benzodioxol-5-yl)propanamide
CID 154816342
3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-piperidin-1-ylphenyl)propanamide
CID 16574876
N-(1-benzylpiperidin-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86945147
3-(1,3-benzodioxol-5-yl)-N-(1-cyclopropylpiperidin-4-yl)propanamide
CID 43051485
3-(1,3-benzodioxol-5-yl)-N-(3-methylcyclopentyl)propanamide
CID 114549652
N-[2-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-4-chlorobenzamide
CID 31967410
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-phenylpropanamide
CID 43971301
N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylacetamide
CID 45144945

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)propanamide (CID 59297033) is 3-(1,3-benzodioxol-5-yl)-N-(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)propanamide is O=C(CCc1ccc2c(c1)OCO2)NC1Cc2cc(Cl)ccc2N(Cc2ccccc2)C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)propanamide?
The InChIKey is SLAQJNOAZZIQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3/c27-21-8-9-23-20(13-21)14-22(16-29(23)15-19-4-2-1-3-5-19)28-26(30)11-7-18-6-10-24-25(12-18)32-17-31-24/h1-6,8-10,12-13,22H,7,11,14-17H2,(H,28,30).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)propanamide?
3-(1,3-benzodioxol-5-yl)-N-(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)propanamide has a molecular weight of 448.95 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)propanamide is sourced from PubChem (CID 59297033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).