4-bromo-3-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]-6-(2-propan-2-ylanilino)benzoic acid

C26H33BrClN3O5 — CID 166870488

IUPAC4-bromo-3-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]-6-(2-propan-2-ylanilino)benzoic acid
SMILESCC(C)c1ccccc1Nc1cc(Br)c(Cl)c(OCC2CN(C(=O)OC(C)(C)C)CCN2)c1C(=O)O
InChIInChI=1S/C26H33BrClN3O5/c1-15(2)17-8-6-7-9-19(17)30-20-12-18(27)22(28)23(21(20)24(32)33)35-14-16-13-31(11-10-29-16)25(34)36-26(3,4)5/h6-9,12,15-16,29-30H,10-11,13-14H2,1-5H3,(H,32,33)
InChIKeyBGMAAUNVWPLCSL-UHFFFAOYSA-N
MW582.92 g/mol
LogP6.26
Rot. Bonds7

About 4-bromo-3-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]-6-(2-propan-2-ylanilino)benzoic acid

4-bromo-3-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]-6-(2-propan-2-ylanilino)benzoic acid (PubChem CID 166870488) has the molecular formula C26H33BrClN3O5 and a molecular weight of 582.92 g/mol. Its IUPAC name is 4-bromo-3-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]-6-(2-propan-2-ylanilino)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]-6-(2-propan-2-ylanilino)benzoic acid
PubChem CID166870488
Molecular FormulaC26H33BrClN3O5
Molecular Weight582.92 g/mol
Exact Mass581.13
IUPAC Name4-bromo-3-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]-6-(2-propan-2-ylanilino)benzoic acid
SMILESCC(C)c1ccccc1Nc1cc(Br)c(Cl)c(OCC2CN(C(=O)OC(C)(C)C)CCN2)c1C(=O)O
InChIInChI=1S/C26H33BrClN3O5/c1-15(2)17-8-6-7-9-19(17)30-20-12-18(27)22(28)23(21(20)24(32)33)35-14-16-13-31(11-10-29-16)25(34)36-26(3,4)5/h6-9,12,15-16,29-30H,10-11,13-14H2,1-5H3,(H,32,33)
InChIKeyBGMAAUNVWPLCSL-UHFFFAOYSA-N
XLogP6.26
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.92
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-bromo-3-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]-6-(2-propan-2-ylanilino)benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

5,6-dichloro-2-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-4-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid
CID 166870530
tert-butyl 3-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 58284918
tert-butyl 8-bromo-7-chloro-11-oxo-10-(2-propan-2-ylanilino)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 166870487
4-bromo-3-chloro-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methylamino]benzoic acid
CID 155684227
tert-butyl 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 66769790
5,6-dichloro-2-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid
CID 162361664
tert-butyl (3R)-3-[[3-bromo-6-(cyclopropanecarbonylamino)-2-pyridinyl]oxymethyl]piperazine-1-carboxylate
CID 177261992
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylate
CID 59325181
tert-butyl (3S)-3-[(5-methoxycarbonyl-2,3-dihydropyridin-2-yl)oxymethyl]piperazine-1-carboxylate
CID 70279282
tert-butyl (3R,4R)-3-fluoro-4-(2-propan-2-ylanilino)piperidine-1-carboxylate
CID 167457024
tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
CID 45072245
6-chloro-2-[methyl(oxan-4-yl)amino]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid
CID 162361646

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]-6-(2-propan-2-ylanilino)benzoic acid?
The IUPAC name of 4-bromo-3-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]-6-(2-propan-2-ylanilino)benzoic acid (CID 166870488) is 4-bromo-3-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]-6-(2-propan-2-ylanilino)benzoic acid.
What is the SMILES notation for 4-bromo-3-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]-6-(2-propan-2-ylanilino)benzoic acid?
The canonical SMILES for 4-bromo-3-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]-6-(2-propan-2-ylanilino)benzoic acid is CC(C)c1ccccc1Nc1cc(Br)c(Cl)c(OCC2CN(C(=O)OC(C)(C)C)CCN2)c1C(=O)O.
What is the InChIKey of 4-bromo-3-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]-6-(2-propan-2-ylanilino)benzoic acid?
The InChIKey is BGMAAUNVWPLCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrClN3O5/c1-15(2)17-8-6-7-9-19(17)30-20-12-18(27)22(28)23(21(20)24(32)33)35-14-16-13-31(11-10-29-16)25(34)36-26(3,4)5/h6-9,12,15-16,29-30H,10-11,13-14H2,1-5H3,(H,32,33).
What are the key properties of 4-bromo-3-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]-6-(2-propan-2-ylanilino)benzoic acid?
4-bromo-3-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]-6-(2-propan-2-ylanilino)benzoic acid has a molecular weight of 582.92 g/mol, XLogP of 6.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]-6-(2-propan-2-ylanilino)benzoic acid is sourced from PubChem (CID 166870488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).