methyl 6-bromo-2-[[2-(butylcarbamoyl)-6-methylpyridine-3-carbonyl]amino]-3-ethylbenzoate

C22H26BrN3O4 — CID 70160650

IUPACmethyl 6-bromo-2-[[2-(butylcarbamoyl)-6-methylpyridine-3-carbonyl]amino]-3-ethylbenzoate
SMILESCCCCNC(=O)c1nc(C)ccc1C(=O)Nc1c(CC)ccc(Br)c1C(=O)OC
InChIInChI=1S/C22H26BrN3O4/c1-5-7-12-24-21(28)19-15(10-8-13(3)25-19)20(27)26-18-14(6-2)9-11-16(23)17(18)22(29)30-4/h8-11H,5-7,12H2,1-4H3,(H,24,28)(H,26,27)
InChIKeyAMEOQJKEMZGTLR-UHFFFAOYSA-N
MW476.37 g/mol
LogP4.28
Rot. Bonds8

About methyl 6-bromo-2-[[2-(butylcarbamoyl)-6-methylpyridine-3-carbonyl]amino]-3-ethylbenzoate

methyl 6-bromo-2-[[2-(butylcarbamoyl)-6-methylpyridine-3-carbonyl]amino]-3-ethylbenzoate (PubChem CID 70160650) has the molecular formula C22H26BrN3O4 and a molecular weight of 476.37 g/mol. Its IUPAC name is methyl 6-bromo-2-[[2-(butylcarbamoyl)-6-methylpyridine-3-carbonyl]amino]-3-ethylbenzoate.

Molecular Properties

Compound Namemethyl 6-bromo-2-[[2-(butylcarbamoyl)-6-methylpyridine-3-carbonyl]amino]-3-ethylbenzoate
PubChem CID70160650
Molecular FormulaC22H26BrN3O4
Molecular Weight476.37 g/mol
Exact Mass475.11
IUPAC Namemethyl 6-bromo-2-[[2-(butylcarbamoyl)-6-methylpyridine-3-carbonyl]amino]-3-ethylbenzoate
SMILESCCCCNC(=O)c1nc(C)ccc1C(=O)Nc1c(CC)ccc(Br)c1C(=O)OC
InChIInChI=1S/C22H26BrN3O4/c1-5-7-12-24-21(28)19-15(10-8-13(3)25-19)20(27)26-18-14(6-2)9-11-16(23)17(18)22(29)30-4/h8-11H,5-7,12H2,1-4H3,(H,24,28)(H,26,27)
InChIKeyAMEOQJKEMZGTLR-UHFFFAOYSA-N
XLogP4.28
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-[[2-(butylcarbamoyl)-6-methylpyridine-3-carbonyl]amino]-3-ethylbenzoate?
The IUPAC name of methyl 6-bromo-2-[[2-(butylcarbamoyl)-6-methylpyridine-3-carbonyl]amino]-3-ethylbenzoate (CID 70160650) is methyl 6-bromo-2-[[2-(butylcarbamoyl)-6-methylpyridine-3-carbonyl]amino]-3-ethylbenzoate.
What is the SMILES notation for methyl 6-bromo-2-[[2-(butylcarbamoyl)-6-methylpyridine-3-carbonyl]amino]-3-ethylbenzoate?
The canonical SMILES for methyl 6-bromo-2-[[2-(butylcarbamoyl)-6-methylpyridine-3-carbonyl]amino]-3-ethylbenzoate is CCCCNC(=O)c1nc(C)ccc1C(=O)Nc1c(CC)ccc(Br)c1C(=O)OC.
What is the InChIKey of methyl 6-bromo-2-[[2-(butylcarbamoyl)-6-methylpyridine-3-carbonyl]amino]-3-ethylbenzoate?
The InChIKey is AMEOQJKEMZGTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O4/c1-5-7-12-24-21(28)19-15(10-8-13(3)25-19)20(27)26-18-14(6-2)9-11-16(23)17(18)22(29)30-4/h8-11H,5-7,12H2,1-4H3,(H,24,28)(H,26,27).
What are the key properties of methyl 6-bromo-2-[[2-(butylcarbamoyl)-6-methylpyridine-3-carbonyl]amino]-3-ethylbenzoate?
methyl 6-bromo-2-[[2-(butylcarbamoyl)-6-methylpyridine-3-carbonyl]amino]-3-ethylbenzoate has a molecular weight of 476.37 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-[[2-(butylcarbamoyl)-6-methylpyridine-3-carbonyl]amino]-3-ethylbenzoate is sourced from PubChem (CID 70160650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).