ethyl 1-[3-[(4-bromophenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate

C26H32BrN3O4 — CID 42700160

IUPACethyl 1-[3-[(4-bromophenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCN(CCc2ccccc2)C(=O)Nc2ccc(Br)cc2)C1
InChIInChI=1S/C26H32BrN3O4/c1-2-34-25(32)21-9-6-16-30(19-21)24(31)15-18-29(17-14-20-7-4-3-5-8-20)26(33)28-23-12-10-22(27)11-13-23/h3-5,7-8,10-13,21H,2,6,9,14-19H2,1H3,(H,28,33)
InChIKeyMOHFLIOGDFUDFM-UHFFFAOYSA-N
MW530.46 g/mol
LogP4.72
Rot. Bonds9

About ethyl 1-[3-[(4-bromophenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate

ethyl 1-[3-[(4-bromophenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate (PubChem CID 42700160) has the molecular formula C26H32BrN3O4 and a molecular weight of 530.46 g/mol. Its IUPAC name is ethyl 1-[3-[(4-bromophenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(4-bromophenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate
PubChem CID42700160
Molecular FormulaC26H32BrN3O4
Molecular Weight530.46 g/mol
Exact Mass529.16
IUPAC Nameethyl 1-[3-[(4-bromophenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCN(CCc2ccccc2)C(=O)Nc2ccc(Br)cc2)C1
InChIInChI=1S/C26H32BrN3O4/c1-2-34-25(32)21-9-6-16-30(19-21)24(31)15-18-29(17-14-20-7-4-3-5-8-20)26(33)28-23-12-10-22(27)11-13-23/h3-5,7-8,10-13,21H,2,6,9,14-19H2,1H3,(H,28,33)
InChIKeyMOHFLIOGDFUDFM-UHFFFAOYSA-N
XLogP4.72
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.46
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[3-[(4-bromophenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[3-[(3-methoxyphenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate
CID 3613076
ethyl 1-[3-[(4-chlorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate
CID 42698716
ethyl 1-[3-[benzoyl(propyl)amino]propanoyl]piperidine-3-carboxylate
CID 42698854
ethyl 1-[3-[(2-methoxyphenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-4-carboxylate
CID 42700153
ethyl 1-[3-[butyl-[(3-cyanophenyl)carbamoyl]amino]propanoyl]piperidine-3-carboxylate
CID 42698680
ethyl 1-[3-[butanoyl(2-phenylethyl)amino]propanoyl]piperidine-4-carboxylate
CID 42699660
ethyl 1-[3-[(2,4-difluorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate
CID 42698720
ethyl 1-[3-[benzyl-[(3-methylphenyl)carbamoyl]amino]propanoyl]piperidine-4-carboxylate
CID 42699516
ethyl 1-[3-[benzyl-(2,5-dimethylfuran-3-carbonyl)amino]propanoyl]piperidine-3-carboxylate
CID 4153618
ethyl (3R)-1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate
CID 939416
ethyl 1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate
CID 3789651
ethyl 1-[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994036

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(4-bromophenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[(4-bromophenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate (CID 42700160) is ethyl 1-[3-[(4-bromophenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(4-bromophenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[(4-bromophenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CCN(CCc2ccccc2)C(=O)Nc2ccc(Br)cc2)C1.
What is the InChIKey of ethyl 1-[3-[(4-bromophenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate?
The InChIKey is MOHFLIOGDFUDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN3O4/c1-2-34-25(32)21-9-6-16-30(19-21)24(31)15-18-29(17-14-20-7-4-3-5-8-20)26(33)28-23-12-10-22(27)11-13-23/h3-5,7-8,10-13,21H,2,6,9,14-19H2,1H3,(H,28,33).
What are the key properties of ethyl 1-[3-[(4-bromophenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate?
ethyl 1-[3-[(4-bromophenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate has a molecular weight of 530.46 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(4-bromophenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 42700160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).