[4-[(4-bromo-3-methylbenzoyl)amino]piperidin-1-yl] 2,2-dimethylpropanoate

C18H25BrN2O3 — CID 174784551

IUPAC[4-[(4-bromo-3-methylbenzoyl)amino]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCc1cc(C(=O)NC2CCN(OC(=O)C(C)(C)C)CC2)ccc1Br
InChIInChI=1S/C18H25BrN2O3/c1-12-11-13(5-6-15(12)19)16(22)20-14-7-9-21(10-8-14)24-17(23)18(2,3)4/h5-6,11,14H,7-10H2,1-4H3,(H,20,22)
InChIKeyCULMUFBZNJEBHC-UHFFFAOYSA-N
MW397.31 g/mol
LogP3.46
Rot. Bonds3

About [4-[(4-bromo-3-methylbenzoyl)amino]piperidin-1-yl] 2,2-dimethylpropanoate

[4-[(4-bromo-3-methylbenzoyl)amino]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174784551) has the molecular formula C18H25BrN2O3 and a molecular weight of 397.31 g/mol. Its IUPAC name is [4-[(4-bromo-3-methylbenzoyl)amino]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(4-bromo-3-methylbenzoyl)amino]piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174784551
Molecular FormulaC18H25BrN2O3
Molecular Weight397.31 g/mol
Exact Mass396.10
IUPAC Name[4-[(4-bromo-3-methylbenzoyl)amino]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCc1cc(C(=O)NC2CCN(OC(=O)C(C)(C)C)CC2)ccc1Br
InChIInChI=1S/C18H25BrN2O3/c1-12-11-13(5-6-15(12)19)16(22)20-14-7-9-21(10-8-14)24-17(23)18(2,3)4/h5-6,11,14H,7-10H2,1-4H3,(H,20,22)
InChIKeyCULMUFBZNJEBHC-UHFFFAOYSA-N
XLogP3.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 54252935
4-bromo-N-cyclopentyl-3-methylbenzamide
CID 46738751
4-bromo-3-methyl-N-(4-oxocyclohexyl)benzamide
CID 113396728
4-amino-N-(1-tert-butylpiperidin-4-yl)-3-methylbenzamide
CID 60945933
4-amino-3-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 43373277
N-[1-(4-bromo-3-methylbenzoyl)piperidin-4-yl]acetamide
CID 115770342
3-bromo-4-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 81476356
4-bromo-3-methyl-N-(2-methylpiperidin-4-yl)benzamide
CID 106995538
4-amino-N-(1-cyclopropylpiperidin-4-yl)-3-methylbenzamide
CID 43711761
4-bromo-3-methyl-N-(2-methyloxan-4-yl)benzamide
CID 103888174
4-bromo-3-methyl-N-(3-tricyclo[3.2.1.02,4]octanyl)benzamide
CID 103855353
3-bromo-4-methyl-N-pyrrolidin-3-ylbenzamide
CID 81472649

Frequently Asked Questions

What is the IUPAC name of [4-[(4-bromo-3-methylbenzoyl)amino]piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[(4-bromo-3-methylbenzoyl)amino]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174784551) is [4-[(4-bromo-3-methylbenzoyl)amino]piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(4-bromo-3-methylbenzoyl)amino]piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(4-bromo-3-methylbenzoyl)amino]piperidin-1-yl] 2,2-dimethylpropanoate is Cc1cc(C(=O)NC2CCN(OC(=O)C(C)(C)C)CC2)ccc1Br.
What is the InChIKey of [4-[(4-bromo-3-methylbenzoyl)amino]piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is CULMUFBZNJEBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O3/c1-12-11-13(5-6-15(12)19)16(22)20-14-7-9-21(10-8-14)24-17(23)18(2,3)4/h5-6,11,14H,7-10H2,1-4H3,(H,20,22).
What are the key properties of [4-[(4-bromo-3-methylbenzoyl)amino]piperidin-1-yl] 2,2-dimethylpropanoate?
[4-[(4-bromo-3-methylbenzoyl)amino]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 397.31 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-bromo-3-methylbenzoyl)amino]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174784551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).