[4-[[5-(aminomethyl)-2-bromo-4-chlorophenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate

C18H25BrClN3O3 — CID 174504323

IUPAC[4-[[5-(aminomethyl)-2-bromo-4-chlorophenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(C(=O)Nc2cc(CN)c(Cl)cc2Br)CC1
InChIInChI=1S/C18H25BrClN3O3/c1-18(2,3)17(25)26-23-6-4-11(5-7-23)16(24)22-15-8-12(10-21)14(20)9-13(15)19/h8-9,11H,4-7,10,21H2,1-3H3,(H,22,24)
InChIKeyASAMZMSIRARCFI-UHFFFAOYSA-N
MW446.77 g/mol
LogP3.72
Rot. Bonds4

About [4-[[5-(aminomethyl)-2-bromo-4-chlorophenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate

[4-[[5-(aminomethyl)-2-bromo-4-chlorophenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174504323) has the molecular formula C18H25BrClN3O3 and a molecular weight of 446.77 g/mol. Its IUPAC name is [4-[[5-(aminomethyl)-2-bromo-4-chlorophenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[[5-(aminomethyl)-2-bromo-4-chlorophenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174504323
Molecular FormulaC18H25BrClN3O3
Molecular Weight446.77 g/mol
Exact Mass445.08
IUPAC Name[4-[[5-(aminomethyl)-2-bromo-4-chlorophenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(C(=O)Nc2cc(CN)c(Cl)cc2Br)CC1
InChIInChI=1S/C18H25BrClN3O3/c1-18(2,3)17(25)26-23-6-4-11(5-7-23)16(24)22-15-8-12(10-21)14(20)9-13(15)19/h8-9,11H,4-7,10,21H2,1-3H3,(H,22,24)
InChIKeyASAMZMSIRARCFI-UHFFFAOYSA-N
XLogP3.72
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.77
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-(aminomethyl)-2-bromo-4-chlorophenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[[5-(aminomethyl)-2-bromo-4-chlorophenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174504323) is [4-[[5-(aminomethyl)-2-bromo-4-chlorophenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[[5-(aminomethyl)-2-bromo-4-chlorophenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[[5-(aminomethyl)-2-bromo-4-chlorophenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC(C(=O)Nc2cc(CN)c(Cl)cc2Br)CC1.
What is the InChIKey of [4-[[5-(aminomethyl)-2-bromo-4-chlorophenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is ASAMZMSIRARCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrClN3O3/c1-18(2,3)17(25)26-23-6-4-11(5-7-23)16(24)22-15-8-12(10-21)14(20)9-13(15)19/h8-9,11H,4-7,10,21H2,1-3H3,(H,22,24).
What are the key properties of [4-[[5-(aminomethyl)-2-bromo-4-chlorophenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate?
[4-[[5-(aminomethyl)-2-bromo-4-chlorophenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 446.77 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(aminomethyl)-2-bromo-4-chlorophenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174504323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).