[1-[4-bromo-2-(pyridine-3-carbonyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamic acid

C18H18BrN3O4 — CID 139414120

IUPAC[1-[4-bromo-2-(pyridine-3-carbonyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)C(NC(=O)O)C(=O)Nc1ccc(Br)cc1C(=O)c1cccnc1
InChIInChI=1S/C18H18BrN3O4/c1-10(2)15(22-18(25)26)17(24)21-14-6-5-12(19)8-13(14)16(23)11-4-3-7-20-9-11/h3-10,15,22H,1-2H3,(H,21,24)(H,25,26)
InChIKeyJSEVVCGMFHHDIZ-UHFFFAOYSA-N
MW420.26 g/mol
LogP3.31
Rot. Bonds6

About [1-[4-bromo-2-(pyridine-3-carbonyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamic acid

[1-[4-bromo-2-(pyridine-3-carbonyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 139414120) has the molecular formula C18H18BrN3O4 and a molecular weight of 420.26 g/mol. Its IUPAC name is [1-[4-bromo-2-(pyridine-3-carbonyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-bromo-2-(pyridine-3-carbonyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID139414120
Molecular FormulaC18H18BrN3O4
Molecular Weight420.26 g/mol
Exact Mass419.05
IUPAC Name[1-[4-bromo-2-(pyridine-3-carbonyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)C(NC(=O)O)C(=O)Nc1ccc(Br)cc1C(=O)c1cccnc1
InChIInChI=1S/C18H18BrN3O4/c1-10(2)15(22-18(25)26)17(24)21-14-6-5-12(19)8-13(14)16(23)11-4-3-7-20-9-11/h3-10,15,22H,1-2H3,(H,21,24)(H,25,26)
InChIKeyJSEVVCGMFHHDIZ-UHFFFAOYSA-N
XLogP3.31
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-5-[4-bromo-2-(pyridine-3-carbonyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 175083873
(2,5-dibromophenyl)-pyridin-3-ylmethanone
CID 112694374
N-[1-(2,5-dibromoanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55611381
2-[(2-acetamido-3-methylbutanoyl)amino]-4-bromobenzoic acid
CID 60916925
(2S)-N-(2-benzoyl-4-bromophenyl)-2-morpholin-4-ium-4-ylpropanamide
CID 7390847
3-methyl-2-(pyridine-3-carbonylamino)butanoic acid;hydrochloride
CID 52993255
(3-bromophenyl)-pyridin-3-ylmethanone
CID 12930026
(2-benzoyl-4-bromophenyl)thiourea
CID 169360025
2-[(3-amino-2-methylbutanoyl)amino]-5-bromobenzoic acid
CID 113416305
1-(4-bromo-2-methylphenyl)-3-pyridin-3-ylurea
CID 47126030
2-benzamido-N-[(2R)-1-(4-bromoanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 1340022
N-(2-benzoyl-4-bromophenyl)-2-methoxyacetamide
CID 166884610

Frequently Asked Questions

What is the IUPAC name of [1-[4-bromo-2-(pyridine-3-carbonyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [1-[4-bromo-2-(pyridine-3-carbonyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 139414120) is [1-[4-bromo-2-(pyridine-3-carbonyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[4-bromo-2-(pyridine-3-carbonyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [1-[4-bromo-2-(pyridine-3-carbonyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamic acid is CC(C)C(NC(=O)O)C(=O)Nc1ccc(Br)cc1C(=O)c1cccnc1.
What is the InChIKey of [1-[4-bromo-2-(pyridine-3-carbonyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is JSEVVCGMFHHDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4/c1-10(2)15(22-18(25)26)17(24)21-14-6-5-12(19)8-13(14)16(23)11-4-3-7-20-9-11/h3-10,15,22H,1-2H3,(H,21,24)(H,25,26).
What are the key properties of [1-[4-bromo-2-(pyridine-3-carbonyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
[1-[4-bromo-2-(pyridine-3-carbonyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 420.26 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-bromo-2-(pyridine-3-carbonyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 139414120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).