ethyl 4-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate

C22H25BrN2O3 — CID 43919856

IUPACethyl 4-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(Cc3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C22H25BrN2O3/c1-2-28-22(27)18-6-8-20(9-7-18)24-21(26)17-10-12-25(13-11-17)15-16-4-3-5-19(23)14-16/h3-9,14,17H,2,10-13,15H2,1H3,(H,24,26)
InChIKeyPYCLJKIBDORCCE-UHFFFAOYSA-N
MW445.36 g/mol
LogP4.48
Rot. Bonds6

About ethyl 4-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate

ethyl 4-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate (PubChem CID 43919856) has the molecular formula C22H25BrN2O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is ethyl 4-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate
PubChem CID43919856
Molecular FormulaC22H25BrN2O3
Molecular Weight445.36 g/mol
Exact Mass444.10
IUPAC Nameethyl 4-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(Cc3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C22H25BrN2O3/c1-2-28-22(27)18-6-8-20(9-7-18)24-21(26)17-10-12-25(13-11-17)15-16-4-3-5-19(23)14-16/h3-9,14,17H,2,10-13,15H2,1H3,(H,24,26)
InChIKeyPYCLJKIBDORCCE-UHFFFAOYSA-N
XLogP4.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate
CID 38145954
methyl 4-[[1-[(3-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 45007013
N-(4-bromo-3-chlorophenyl)-1-[(3-bromophenyl)methyl]piperidine-4-carboxamide
CID 43924887
ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate
CID 46774567
ethyl 3-[(1-benzylpiperidine-4-carbonyl)amino]-4-methylbenzoate
CID 46774513
N-(3,5-dimethylphenyl)-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 43919237
1-[(3-ethoxyphenyl)methyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 43919703
1-[(3-chlorophenyl)methyl]-N-(4-methylphenyl)piperidine-4-carboxamide
CID 53284862
methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate
CID 4661436
1-[(4-bromophenyl)methyl]-N-(3-methylphenyl)piperidine-4-carboxamide
CID 43919037
N-(3-chloro-4-methylphenyl)-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 43921689
ethyl 4-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 18901321

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate (CID 43919856) is ethyl 4-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CCN(Cc3cccc(Br)c3)CC2)cc1.
What is the InChIKey of ethyl 4-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate?
The InChIKey is PYCLJKIBDORCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O3/c1-2-28-22(27)18-6-8-20(9-7-18)24-21(26)17-10-12-25(13-11-17)15-16-4-3-5-19(23)14-16/h3-9,14,17H,2,10-13,15H2,1H3,(H,24,26).
What are the key properties of ethyl 4-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate?
ethyl 4-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate has a molecular weight of 445.36 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 43919856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).