3-bromo-N-[(2R,4R)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-phenylbenzamide

C23H21BrN2O — CID 2280830

IUPAC3-bromo-N-[(2R,4R)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-phenylbenzamide
SMILESC[C@@H]1C[C@@H](N(C(=O)c2cccc(Br)c2)c2ccccc2)c2ccccc2N1
InChIInChI=1S/C23H21BrN2O/c1-16-14-22(20-12-5-6-13-21(20)25-16)26(19-10-3-2-4-11-19)23(27)17-8-7-9-18(24)15-17/h2-13,15-16,22,25H,14H2,1H3/t16-,22-/m1/s1
InChIKeyFCOANDILHCHPAI-OPAMFIHVSA-N
MW421.34 g/mol
LogP6.04
Rot. Bonds3

About 3-bromo-N-[(2R,4R)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-phenylbenzamide

3-bromo-N-[(2R,4R)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-phenylbenzamide (PubChem CID 2280830) has the molecular formula C23H21BrN2O and a molecular weight of 421.34 g/mol. Its IUPAC name is 3-bromo-N-[(2R,4R)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-phenylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[(2R,4R)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-phenylbenzamide
PubChem CID2280830
Molecular FormulaC23H21BrN2O
Molecular Weight421.34 g/mol
Exact Mass420.08
IUPAC Name3-bromo-N-[(2R,4R)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-phenylbenzamide
SMILESC[C@@H]1C[C@@H](N(C(=O)c2cccc(Br)c2)c2ccccc2)c2ccccc2N1
InChIInChI=1S/C23H21BrN2O/c1-16-14-22(20-12-5-6-13-21(20)25-16)26(19-10-3-2-4-11-19)23(27)17-8-7-9-18(24)15-17/h2-13,15-16,22,25H,14H2,1H3/t16-,22-/m1/s1
InChIKeyFCOANDILHCHPAI-OPAMFIHVSA-N
XLogP6.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.34
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-bromo-N-[(2R,4R)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-phenylbenzamide with MolForge

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Related Compounds

N-(3-fluorophenyl)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)benzamide
CID 23850631
N-[(2S,4R)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-phenylacetamide
CID 687227
N-[(2R,4R)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-phenylbutanamide
CID 793420
N-[(2R,4R)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-phenylhexanamide
CID 2332403
N-(4-chlorophenyl)-2-hydroxy-N-[(2S,4R)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]acetamide
CID 68918824
(2R,4R)-2-methyl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
CID 95566944
N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-methoxy-N-phenylbenzamide
CID 1041001
N-[(2R,4S)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzamide
CID 1315658
3-bromo-N-cyclopropyl-N-ethylbenzamide
CID 43243353
ethane;N-(1-methoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl)-N-phenylbenzamide
CID 142906233
3-bromo-N-cyclopentyl-N-methylbenzamide
CID 43213208
3-bromo-N-butyl-N-phenylbenzamide
CID 17256559

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2R,4R)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-phenylbenzamide?
The IUPAC name of 3-bromo-N-[(2R,4R)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-phenylbenzamide (CID 2280830) is 3-bromo-N-[(2R,4R)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-phenylbenzamide.
What is the SMILES notation for 3-bromo-N-[(2R,4R)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-phenylbenzamide?
The canonical SMILES for 3-bromo-N-[(2R,4R)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-phenylbenzamide is C[C@@H]1C[C@@H](N(C(=O)c2cccc(Br)c2)c2ccccc2)c2ccccc2N1.
What is the InChIKey of 3-bromo-N-[(2R,4R)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-phenylbenzamide?
The InChIKey is FCOANDILHCHPAI-OPAMFIHVSA-N. The full InChI is InChI=1S/C23H21BrN2O/c1-16-14-22(20-12-5-6-13-21(20)25-16)26(19-10-3-2-4-11-19)23(27)17-8-7-9-18(24)15-17/h2-13,15-16,22,25H,14H2,1H3/t16-,22-/m1/s1.
What are the key properties of 3-bromo-N-[(2R,4R)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-phenylbenzamide?
3-bromo-N-[(2R,4R)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-phenylbenzamide has a molecular weight of 421.34 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2R,4R)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-phenylbenzamide is sourced from PubChem (CID 2280830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).