[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate

C22H29N3O4 — CID 67282851

IUPAC[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
SMILESCOc1ccc(N2CCN(CCC(OC(N)=O)c3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C22H29N3O4/c1-27-18-8-9-19(21(16-18)28-2)25-14-12-24(13-15-25)11-10-20(29-22(23)26)17-6-4-3-5-7-17/h3-9,16,20H,10-15H2,1-2H3,(H2,23,26)
InChIKeyJXFLFQAXIHSTKK-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.05
Rot. Bonds8

About [3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate

[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate (PubChem CID 67282851) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is [3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate.

Molecular Properties

Compound Name[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
PubChem CID67282851
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
SMILESCOc1ccc(N2CCN(CCC(OC(N)=O)c3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C22H29N3O4/c1-27-18-8-9-19(21(16-18)28-2)25-14-12-24(13-15-25)11-10-20(29-22(23)26)17-6-4-3-5-7-17/h3-9,16,20H,10-15H2,1-2H3,(H2,23,26)
InChIKeyJXFLFQAXIHSTKK-UHFFFAOYSA-N
XLogP3.05
TPSA77.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate?
The IUPAC name of [3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate (CID 67282851) is [3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate.
What is the SMILES notation for [3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate?
The canonical SMILES for [3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate is COc1ccc(N2CCN(CCC(OC(N)=O)c3ccccc3)CC2)c(OC)c1.
What is the InChIKey of [3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate?
The InChIKey is JXFLFQAXIHSTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-27-18-8-9-19(21(16-18)28-2)25-14-12-24(13-15-25)11-10-20(29-22(23)26)17-6-4-3-5-7-17/h3-9,16,20H,10-15H2,1-2H3,(H2,23,26).
What are the key properties of [3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate?
[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate has a molecular weight of 399.49 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate is sourced from PubChem (CID 67282851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).