(2R,3S,4S)-4-anilino-N-(3-bromophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide

C25H26BrN3O — CID 44562761

IUPAC(2R,3S,4S)-4-anilino-N-(3-bromophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESCC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C25H26BrN3O/c1-3-22-17(2)24(27-19-11-5-4-6-12-19)21-14-7-8-15-23(21)29(22)25(30)28-20-13-9-10-18(26)16-20/h4-17,22,24,27H,3H2,1-2H3,(H,28,30)/t17-,22-,24+/m1/s1
InChIKeyCFQUSDAKNAIGEY-BSDZUQITSA-N
MW464.41 g/mol
LogP7.07
Rot. Bonds4

About (2R,3S,4S)-4-anilino-N-(3-bromophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide

(2R,3S,4S)-4-anilino-N-(3-bromophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide (PubChem CID 44562761) has the molecular formula C25H26BrN3O and a molecular weight of 464.41 g/mol. Its IUPAC name is (2R,3S,4S)-4-anilino-N-(3-bromophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-4-anilino-N-(3-bromophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide
PubChem CID44562761
Molecular FormulaC25H26BrN3O
Molecular Weight464.41 g/mol
Exact Mass463.13
IUPAC Name(2R,3S,4S)-4-anilino-N-(3-bromophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESCC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C25H26BrN3O/c1-3-22-17(2)24(27-19-11-5-4-6-12-19)21-14-7-8-15-23(21)29(22)25(30)28-20-13-9-10-18(26)16-20/h4-17,22,24,27H,3H2,1-2H3,(H,28,30)/t17-,22-,24+/m1/s1
InChIKeyCFQUSDAKNAIGEY-BSDZUQITSA-N
XLogP7.07
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.41
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-Bromo-3-methyl-1,2,3,4-tetrahydroquinazolin-2-one
CID 2927305
1-(3-Bromophenyl)-3-{2-[ethyl(3-methylphenyl)amino]ethyl}urea
CID 3498030
1-(2-Bromophenyl)-3-{2-[ethyl(2-methylphenyl)amino]ethyl}urea
CID 24768237
N-(4-bromophenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 4508010
3-(2-Bromophenyl)-1-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethyl]urea
CID 10150598
N-cyclohexyl-2,2,4-trimethyl-3,4-dihydroquinoline-1-carboxamide
CID 3127093
3-(2-(1-benzylpiperidin-4-yl)ethyl)-3,4-dihydroquinazolin-2(1H)-one
CID 10383200
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-o-tolyl-urea
CID 11154845
1-(4-Bromo-phenyl)-3-{(1R,2S)-2-[(S)-3-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-urea
CID 11179592
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(5-fluoro-2-methyl-phenyl)-urea
CID 11259591
1-[2-[(4-Benzylpiperidin-1-yl)methyl]phenyl]-3-phenylurea
CID 11811443
3-(1-Methylpiperidin-4-yl)-4-phenyl-1,4-dihydroquinazolin-2-one
CID 19423606

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-anilino-N-(3-bromophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide?
The IUPAC name of (2R,3S,4S)-4-anilino-N-(3-bromophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide (CID 44562761) is (2R,3S,4S)-4-anilino-N-(3-bromophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide.
What is the SMILES notation for (2R,3S,4S)-4-anilino-N-(3-bromophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide?
The canonical SMILES for (2R,3S,4S)-4-anilino-N-(3-bromophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide is CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1cccc(Br)c1.
What is the InChIKey of (2R,3S,4S)-4-anilino-N-(3-bromophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide?
The InChIKey is CFQUSDAKNAIGEY-BSDZUQITSA-N. The full InChI is InChI=1S/C25H26BrN3O/c1-3-22-17(2)24(27-19-11-5-4-6-12-19)21-14-7-8-15-23(21)29(22)25(30)28-20-13-9-10-18(26)16-20/h4-17,22,24,27H,3H2,1-2H3,(H,28,30)/t17-,22-,24+/m1/s1.
What are the key properties of (2R,3S,4S)-4-anilino-N-(3-bromophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide?
(2R,3S,4S)-4-anilino-N-(3-bromophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide has a molecular weight of 464.41 g/mol, XLogP of 7.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-anilino-N-(3-bromophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide is sourced from PubChem (CID 44562761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).