methyl 2-[[1-[(4-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate

C21H23BrN2O3 — CID 43919896

IUPACmethyl 2-[[1-[(4-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C21H23BrN2O3/c1-27-21(26)18-4-2-3-5-19(18)23-20(25)16-10-12-24(13-11-16)14-15-6-8-17(22)9-7-15/h2-9,16H,10-14H2,1H3,(H,23,25)
InChIKeyQPYPBZHZYKWSLH-UHFFFAOYSA-N
MW431.33 g/mol
LogP4.09
Rot. Bonds5

About methyl 2-[[1-[(4-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate

methyl 2-[[1-[(4-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate (PubChem CID 43919896) has the molecular formula C21H23BrN2O3 and a molecular weight of 431.33 g/mol. Its IUPAC name is methyl 2-[[1-[(4-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-[(4-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate
PubChem CID43919896
Molecular FormulaC21H23BrN2O3
Molecular Weight431.33 g/mol
Exact Mass430.09
IUPAC Namemethyl 2-[[1-[(4-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C21H23BrN2O3/c1-27-21(26)18-4-2-3-5-19(18)23-20(25)16-10-12-24(13-11-16)14-15-6-8-17(22)9-7-15/h2-9,16H,10-14H2,1H3,(H,23,25)
InChIKeyQPYPBZHZYKWSLH-UHFFFAOYSA-N
XLogP4.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[1-[(4-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(azepane-1-carbonyl)phenyl]-1-[(4-bromophenyl)methyl]piperidine-4-carboxamide
CID 38099889
methyl 2-[[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 45007794
ethyl 2-[[1-[(4-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 45011956
methyl 2-[[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate
CID 38147291
methyl 2-[[(3S)-1-benzylpiperidine-3-carbonyl]amino]benzoate
CID 93490753
methyl 2-[[1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 43919883
1-[(4-bromophenyl)methyl]-N-(2,5-dimethylphenyl)piperidine-4-carboxamide
CID 43919152
1-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 45007705
1-[(4-bromophenyl)methyl]-N-(4-chloro-2-methylphenyl)piperidine-4-carboxamide
CID 43921575
1-[(4-bromophenyl)methyl]-N-(3-methylphenyl)piperidine-4-carboxamide
CID 43919037
1-[(4-bromophenyl)methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 43920252
N-[2-(diethylcarbamoyl)phenyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 45007629

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(4-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[1-[(4-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate (CID 43919896) is methyl 2-[[1-[(4-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[1-[(4-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[1-[(4-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Br)cc2)CC1.
What is the InChIKey of methyl 2-[[1-[(4-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate?
The InChIKey is QPYPBZHZYKWSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3/c1-27-21(26)18-4-2-3-5-19(18)23-20(25)16-10-12-24(13-11-16)14-15-6-8-17(22)9-7-15/h2-9,16H,10-14H2,1H3,(H,23,25).
What are the key properties of methyl 2-[[1-[(4-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate?
methyl 2-[[1-[(4-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate has a molecular weight of 431.33 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(4-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 43919896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).