N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]pyridine-3-carboxamide

C16H17BrN2O3 — CID 100899430

IUPACN-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
SMILESCOc1cc(Br)c([C@H](C)NC(=O)c2cccnc2)cc1OC
InChIInChI=1S/C16H17BrN2O3/c1-10(19-16(20)11-5-4-6-18-9-11)12-7-14(21-2)15(22-3)8-13(12)17/h4-10H,1-3H3,(H,19,20)/t10-/m0/s1
InChIKeyOSQAMYRHMOFLKY-JTQLQIEISA-N
MW365.23 g/mol
LogP3.35
Rot. Bonds5

About N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]pyridine-3-carboxamide

N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]pyridine-3-carboxamide (PubChem CID 100899430) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
PubChem CID100899430
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC NameN-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
SMILESCOc1cc(Br)c([C@H](C)NC(=O)c2cccnc2)cc1OC
InChIInChI=1S/C16H17BrN2O3/c1-10(19-16(20)11-5-4-6-18-9-11)12-7-14(21-2)15(22-3)8-13(12)17/h4-10H,1-3H3,(H,19,20)/t10-/m0/s1
InChIKeyOSQAMYRHMOFLKY-JTQLQIEISA-N
XLogP3.35
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxybenzamide
CID 1008408
N-[1-(2,4,5-trimethylphenyl)ethyl]pyridine-3-carboxamide
CID 133220444
2-bromo-N-[(1R)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]benzamide
CID 1220452
N-[(1S)-1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide
CID 1008434
N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide
CID 155606933
N-[1-(2-aminophenyl)ethyl]pyridine-3-carboxamide
CID 43297891
N-[1-(2,4,6-tribromophenoxy)ethyl]pyridine-3-carboxamide
CID 70416011
N-[1-(3,5-difluorophenyl)ethyl]pyridine-3-carboxamide
CID 140591732
N-[(1S)-1-[4-(3-fluorophenyl)-3-methoxyphenyl]ethyl]pyridine-3-carboxamide
CID 140571963
3-methoxy-4-methyl-N-(1-pyridin-3-ylethyl)benzamide
CID 18163096
N-[1-(4-methylphenyl)ethyl]pyridine-3-carboxamide
CID 4126174
N-[(1S)-1-(2-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 51474665

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]pyridine-3-carboxamide (CID 100899430) is N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]pyridine-3-carboxamide is COc1cc(Br)c([C@H](C)NC(=O)c2cccnc2)cc1OC.
What is the InChIKey of N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is OSQAMYRHMOFLKY-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17BrN2O3/c1-10(19-16(20)11-5-4-6-18-9-11)12-7-14(21-2)15(22-3)8-13(12)17/h4-10H,1-3H3,(H,19,20)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?
N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 365.23 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 100899430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).