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

C18H21BrN2O3 — CID 4075813

IUPACN-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]pyridine-3-carboxamide
SMILESCCOc1cc(Br)c(C(C)NC(=O)c2cccnc2)cc1OCC
InChIInChI=1S/C18H21BrN2O3/c1-4-23-16-9-14(15(19)10-17(16)24-5-2)12(3)21-18(22)13-7-6-8-20-11-13/h6-12H,4-5H2,1-3H3,(H,21,22)
InChIKeyMCSXKLUSXPBPLS-UHFFFAOYSA-N
MW393.28 g/mol
LogP4.13
Rot. Bonds7

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

N-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]pyridine-3-carboxamide (PubChem CID 4075813) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is N-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]pyridine-3-carboxamide
PubChem CID4075813
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC NameN-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]pyridine-3-carboxamide
SMILESCCOc1cc(Br)c(C(C)NC(=O)c2cccnc2)cc1OCC
InChIInChI=1S/C18H21BrN2O3/c1-4-23-16-9-14(15(19)10-17(16)24-5-2)12(3)21-18(22)13-7-6-8-20-11-13/h6-12H,4-5H2,1-3H3,(H,21,22)
InChIKeyMCSXKLUSXPBPLS-UHFFFAOYSA-N
XLogP4.13
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]pyridine-3-carboxamide (CID 4075813) is N-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]pyridine-3-carboxamide is CCOc1cc(Br)c(C(C)NC(=O)c2cccnc2)cc1OCC.
What is the InChIKey of N-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is MCSXKLUSXPBPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3/c1-4-23-16-9-14(15(19)10-17(16)24-5-2)12(3)21-18(22)13-7-6-8-20-11-13/h6-12H,4-5H2,1-3H3,(H,21,22).
What are the key properties of N-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]pyridine-3-carboxamide?
N-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 393.28 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 4075813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).