[3-[4-(4-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate

C21H27N3O2 — CID 67281751

IUPAC[3-[4-(4-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
SMILESCc1ccc(N2CCN(CCC(OC(N)=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C21H27N3O2/c1-17-7-9-19(10-8-17)24-15-13-23(14-16-24)12-11-20(26-21(22)25)18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3,(H2,22,25)
InChIKeyRHPUHEVTHYOECN-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.34
Rot. Bonds6

About [3-[4-(4-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate

[3-[4-(4-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate (PubChem CID 67281751) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is [3-[4-(4-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate.

Molecular Properties

Compound Name[3-[4-(4-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
PubChem CID67281751
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name[3-[4-(4-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
SMILESCc1ccc(N2CCN(CCC(OC(N)=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C21H27N3O2/c1-17-7-9-19(10-8-17)24-15-13-23(14-16-24)12-11-20(26-21(22)25)18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3,(H2,22,25)
InChIKeyRHPUHEVTHYOECN-UHFFFAOYSA-N
XLogP3.34
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

Carbamic acid, N-(3-fluoro-4-(4-morpholinyl)phenyl)-, phenylmethyl ester
CID 5306150
N-(3,4-dimethylphenyl)-2-[(phenylmethoxy)carbonylamino]acetamide
CID 824286
4-[4-(benzyloxy)piperidino]butyl-N-(4-fluorophenyl)carbamate
CID 10179120
[(1R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
CID 25120700
[3-[4-(4-Fluorophenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
CID 25120701
6-Methyl-6-phenyl-3-[4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
CID 25183174
6-Methyl-6-phenyl-3-m-tolyl-1,3-oxazinan-2-one
CID 25183314
6-Methyl-3,6-diphenyl-1,3-oxazinan-2-one
CID 25183315
(S)-6-phenyl-3-m-tolyl-1,3-oxazinan-2-one
CID 44231030
(R)-6-phenyl-3-m-tolyl-1,3-oxazinan-2-one
CID 44231031
[3-[4-(3-Methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
CID 67280996
[3-[4-(2-Methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
CID 67281007

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate?
The IUPAC name of [3-[4-(4-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate (CID 67281751) is [3-[4-(4-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate.
What is the SMILES notation for [3-[4-(4-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate?
The canonical SMILES for [3-[4-(4-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate is Cc1ccc(N2CCN(CCC(OC(N)=O)c3ccccc3)CC2)cc1.
What is the InChIKey of [3-[4-(4-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate?
The InChIKey is RHPUHEVTHYOECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-17-7-9-19(10-8-17)24-15-13-23(14-16-24)12-11-20(26-21(22)25)18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3,(H2,22,25).
What are the key properties of [3-[4-(4-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate?
[3-[4-(4-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate has a molecular weight of 353.47 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate is sourced from PubChem (CID 67281751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).