methyl 4-[(4-bromophenyl)methylamino]-1-phenylpiperidine-4-carboxylate

C20H23BrN2O2 — CID 138707390

IUPACmethyl 4-[(4-bromophenyl)methylamino]-1-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(NCc2ccc(Br)cc2)CCN(c2ccccc2)CC1
InChIInChI=1S/C20H23BrN2O2/c1-25-19(24)20(22-15-16-7-9-17(21)10-8-16)11-13-23(14-12-20)18-5-3-2-4-6-18/h2-10,22H,11-15H2,1H3
InChIKeyPKRSXWGJZHLTFG-UHFFFAOYSA-N
MW403.32 g/mol
LogP3.75
Rot. Bonds5

About methyl 4-[(4-bromophenyl)methylamino]-1-phenylpiperidine-4-carboxylate

methyl 4-[(4-bromophenyl)methylamino]-1-phenylpiperidine-4-carboxylate (PubChem CID 138707390) has the molecular formula C20H23BrN2O2 and a molecular weight of 403.32 g/mol. Its IUPAC name is methyl 4-[(4-bromophenyl)methylamino]-1-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-bromophenyl)methylamino]-1-phenylpiperidine-4-carboxylate
PubChem CID138707390
Molecular FormulaC20H23BrN2O2
Molecular Weight403.32 g/mol
Exact Mass402.09
IUPAC Namemethyl 4-[(4-bromophenyl)methylamino]-1-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(NCc2ccc(Br)cc2)CCN(c2ccccc2)CC1
InChIInChI=1S/C20H23BrN2O2/c1-25-19(24)20(22-15-16-7-9-17(21)10-8-16)11-13-23(14-12-20)18-5-3-2-4-6-18/h2-10,22H,11-15H2,1H3
InChIKeyPKRSXWGJZHLTFG-UHFFFAOYSA-N
XLogP3.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromophenyl)methylamino]-1-phenylpiperidine-4-carboxylate?
The IUPAC name of methyl 4-[(4-bromophenyl)methylamino]-1-phenylpiperidine-4-carboxylate (CID 138707390) is methyl 4-[(4-bromophenyl)methylamino]-1-phenylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 4-[(4-bromophenyl)methylamino]-1-phenylpiperidine-4-carboxylate?
The canonical SMILES for methyl 4-[(4-bromophenyl)methylamino]-1-phenylpiperidine-4-carboxylate is COC(=O)C1(NCc2ccc(Br)cc2)CCN(c2ccccc2)CC1.
What is the InChIKey of methyl 4-[(4-bromophenyl)methylamino]-1-phenylpiperidine-4-carboxylate?
The InChIKey is PKRSXWGJZHLTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O2/c1-25-19(24)20(22-15-16-7-9-17(21)10-8-16)11-13-23(14-12-20)18-5-3-2-4-6-18/h2-10,22H,11-15H2,1H3.
What are the key properties of methyl 4-[(4-bromophenyl)methylamino]-1-phenylpiperidine-4-carboxylate?
methyl 4-[(4-bromophenyl)methylamino]-1-phenylpiperidine-4-carboxylate has a molecular weight of 403.32 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromophenyl)methylamino]-1-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 138707390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).