N-[(1S,2S)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-2-methylquinoline-4-carboxamide

C20H19BrN2O2 — CID 97068002

IUPACN-[(1S,2S)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-2-methylquinoline-4-carboxamide
SMILESCc1cc(C(=O)N[C@@H](C)[C@@H](O)c2ccc(Br)cc2)c2ccccc2n1
InChIInChI=1S/C20H19BrN2O2/c1-12-11-17(16-5-3-4-6-18(16)22-12)20(25)23-13(2)19(24)14-7-9-15(21)10-8-14/h3-11,13,19,24H,1-2H3,(H,23,25)/t13-,19+/m0/s1
InChIKeyOVYXTAWXMCWWAY-ORAYPTAESA-N
MW399.29 g/mol
LogP4.16
Rot. Bonds4

About N-[(1S,2S)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-2-methylquinoline-4-carboxamide

N-[(1S,2S)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-2-methylquinoline-4-carboxamide (PubChem CID 97068002) has the molecular formula C20H19BrN2O2 and a molecular weight of 399.29 g/mol. Its IUPAC name is N-[(1S,2S)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-2-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-2-methylquinoline-4-carboxamide
PubChem CID97068002
Molecular FormulaC20H19BrN2O2
Molecular Weight399.29 g/mol
Exact Mass398.06
IUPAC NameN-[(1S,2S)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-2-methylquinoline-4-carboxamide
SMILESCc1cc(C(=O)N[C@@H](C)[C@@H](O)c2ccc(Br)cc2)c2ccccc2n1
InChIInChI=1S/C20H19BrN2O2/c1-12-11-17(16-5-3-4-6-18(16)22-12)20(25)23-13(2)19(24)14-7-9-15(21)10-8-14/h3-11,13,19,24H,1-2H3,(H,23,25)/t13-,19+/m0/s1
InChIKeyOVYXTAWXMCWWAY-ORAYPTAESA-N
XLogP4.16
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-bromophenyl)-1-hydroxypropan-2-yl]-2-methylquinoline-4-carboxamide
CID 71913323
N-[(1R,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-2,6-dimethylquinoline-4-carboxamide
CID 97071689
N-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-2,6-dimethylquinoline-4-carboxamide
CID 97071690
8-chloro-N-[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-2-methylquinoline-4-carboxamide
CID 133132370
N-(1-cyanoethyl)-2-methylquinoline-4-carboxamide
CID 61119261
2-methyl-N-(5-methylhexan-2-yl)quinoline-4-carboxamide
CID 4877911
N-(1-amino-1-sulfanylidenepropan-2-yl)-2-methylquinoline-4-carboxamide
CID 61121065
N-(4-aminobutan-2-yl)-2-methylquinoline-4-carboxamide
CID 62094391
5-bromo-2-chloro-N-(1-hydroxy-1-phenylpropan-2-yl)benzamide
CID 58185158
2-methyl-N-[(2R)-4-phenylbutan-2-yl]quinoline-4-carboxamide
CID 7032720
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylquinoline-4-carboxamide
CID 40811970
N-[1-(2-methoxyphenyl)ethyl]-2-methylquinoline-4-carboxamide
CID 4883107

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-2-methylquinoline-4-carboxamide?
The IUPAC name of N-[(1S,2S)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-2-methylquinoline-4-carboxamide (CID 97068002) is N-[(1S,2S)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-2-methylquinoline-4-carboxamide.
What is the SMILES notation for N-[(1S,2S)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-2-methylquinoline-4-carboxamide?
The canonical SMILES for N-[(1S,2S)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-2-methylquinoline-4-carboxamide is Cc1cc(C(=O)N[C@@H](C)[C@@H](O)c2ccc(Br)cc2)c2ccccc2n1.
What is the InChIKey of N-[(1S,2S)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-2-methylquinoline-4-carboxamide?
The InChIKey is OVYXTAWXMCWWAY-ORAYPTAESA-N. The full InChI is InChI=1S/C20H19BrN2O2/c1-12-11-17(16-5-3-4-6-18(16)22-12)20(25)23-13(2)19(24)14-7-9-15(21)10-8-14/h3-11,13,19,24H,1-2H3,(H,23,25)/t13-,19+/m0/s1.
What are the key properties of N-[(1S,2S)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-2-methylquinoline-4-carboxamide?
N-[(1S,2S)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-2-methylquinoline-4-carboxamide has a molecular weight of 399.29 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-2-methylquinoline-4-carboxamide is sourced from PubChem (CID 97068002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).