4-(3-bromoanilino)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide

C17H18BrN3O2 — CID 109206875

IUPAC4-(3-bromoanilino)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
SMILESO=C(NCC1CCCO1)c1cc(Nc2cccc(Br)c2)ccn1
InChIInChI=1S/C17H18BrN3O2/c18-12-3-1-4-13(9-12)21-14-6-7-19-16(10-14)17(22)20-11-15-5-2-8-23-15/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,19,21)(H,20,22)
InChIKeyTZIZYMRJUXCZQV-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.50
Rot. Bonds5

About 4-(3-bromoanilino)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide

4-(3-bromoanilino)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide (PubChem CID 109206875) has the molecular formula C17H18BrN3O2 and a molecular weight of 376.25 g/mol. Its IUPAC name is 4-(3-bromoanilino)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-(3-bromoanilino)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
PubChem CID109206875
Molecular FormulaC17H18BrN3O2
Molecular Weight376.25 g/mol
Exact Mass375.06
IUPAC Name4-(3-bromoanilino)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
SMILESO=C(NCC1CCCO1)c1cc(Nc2cccc(Br)c2)ccn1
InChIInChI=1S/C17H18BrN3O2/c18-12-3-1-4-13(9-12)21-14-6-7-19-16(10-14)17(22)20-11-15-5-2-8-23-15/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,19,21)(H,20,22)
InChIKeyTZIZYMRJUXCZQV-UHFFFAOYSA-N
XLogP3.50
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-cyanoanilino)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 109206901
N-(oxolan-2-ylmethyl)-4-(4-phenoxyanilino)pyridine-2-carboxamide
CID 109206872
4-(3-chloro-4-methylanilino)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 109206834
4-(4-ethoxyanilino)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 109206845
4-(ethylamino)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 62173174
4-methyl-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 110849466
4-N-(3-chlorophenyl)-2-N-(oxolan-2-ylmethyl)pyridine-2,4-dicarboxamide
CID 109083336
5-(3-acetylanilino)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 109185048
N'-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 2274084
N-(oxolan-2-ylmethyl)-4-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109206754
3-bromo-N-(oxolan-2-ylmethyl)aniline
CID 43179930
4-N-(2,6-dichlorophenyl)-2-N-(oxolan-2-ylmethyl)pyridine-2,4-dicarboxamide
CID 109083381

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoanilino)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide?
The IUPAC name of 4-(3-bromoanilino)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide (CID 109206875) is 4-(3-bromoanilino)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-(3-bromoanilino)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide?
The canonical SMILES for 4-(3-bromoanilino)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide is O=C(NCC1CCCO1)c1cc(Nc2cccc(Br)c2)ccn1.
What is the InChIKey of 4-(3-bromoanilino)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide?
The InChIKey is TZIZYMRJUXCZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2/c18-12-3-1-4-13(9-12)21-14-6-7-19-16(10-14)17(22)20-11-15-5-2-8-23-15/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,19,21)(H,20,22).
What are the key properties of 4-(3-bromoanilino)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide?
4-(3-bromoanilino)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide has a molecular weight of 376.25 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoanilino)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide is sourced from PubChem (CID 109206875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).