[4-[[1-[3-(2-bromophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate

C24H27BrN2O5 — CID 108930454

IUPAC[4-[[1-[3-(2-bromophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NC2CCN(C(=O)CCc3ccccc3Br)CC2)cc1
InChIInChI=1S/C24H27BrN2O5/c1-2-31-24(30)32-20-10-7-18(8-11-20)23(29)26-19-13-15-27(16-14-19)22(28)12-9-17-5-3-4-6-21(17)25/h3-8,10-11,19H,2,9,12-16H2,1H3,(H,26,29)
InChIKeyCSJQXGGGEGQROC-UHFFFAOYSA-N
MW503.39 g/mol
LogP4.34
Rot. Bonds7

About [4-[[1-[3-(2-bromophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate

[4-[[1-[3-(2-bromophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate (PubChem CID 108930454) has the molecular formula C24H27BrN2O5 and a molecular weight of 503.39 g/mol. Its IUPAC name is [4-[[1-[3-(2-bromophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[1-[3-(2-bromophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
PubChem CID108930454
Molecular FormulaC24H27BrN2O5
Molecular Weight503.39 g/mol
Exact Mass502.11
IUPAC Name[4-[[1-[3-(2-bromophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NC2CCN(C(=O)CCc3ccccc3Br)CC2)cc1
InChIInChI=1S/C24H27BrN2O5/c1-2-31-24(30)32-20-10-7-18(8-11-20)23(29)26-19-13-15-27(16-14-19)22(28)12-9-17-5-3-4-6-21(17)25/h3-8,10-11,19H,2,9,12-16H2,1H3,(H,26,29)
InChIKeyCSJQXGGGEGQROC-UHFFFAOYSA-N
XLogP4.34
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.39
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

ethyl [4-[[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108930466
ethyl [4-[[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108930460
ethyl [4-[[1-(2-methylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548646
[4-[[1-(2-cyclopentylacetyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930472
[4-[[1-[4-(4-tert-butylphenoxy)butanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930368
ethyl [4-[[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108559064
ethyl [4-[[1-(2-fluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548597
[4-[[1-[(E)-3-cyclopropylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930544
ethyl [4-[4-[3-(2-methoxyphenyl)propanoylamino]piperidine-1-carbonyl]phenyl] carbonate
CID 108930449
3-(2-bromophenyl)-N-[1-(4-ethoxybenzoyl)piperidin-4-yl]propanamide
CID 112838965
ethyl [4-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548603
ethyl [4-[4-[[2-(2-methylphenyl)acetyl]amino]piperidine-1-carbonyl]phenyl] carbonate
CID 108930423

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[3-(2-bromophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[1-[3-(2-bromophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate (CID 108930454) is [4-[[1-[3-(2-bromophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[1-[3-(2-bromophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[1-[3-(2-bromophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)NC2CCN(C(=O)CCc3ccccc3Br)CC2)cc1.
What is the InChIKey of [4-[[1-[3-(2-bromophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate?
The InChIKey is CSJQXGGGEGQROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O5/c1-2-31-24(30)32-20-10-7-18(8-11-20)23(29)26-19-13-15-27(16-14-19)22(28)12-9-17-5-3-4-6-21(17)25/h3-8,10-11,19H,2,9,12-16H2,1H3,(H,26,29).
What are the key properties of [4-[[1-[3-(2-bromophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate?
[4-[[1-[3-(2-bromophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate has a molecular weight of 503.39 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[3-(2-bromophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108930454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).