[1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate

C25H35N3O3 — CID 67281866

IUPAC[1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate
SMILESCOc1ccc(N2CCN(CCC(OC(N)=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C25H35N3O3/c1-25(2,3)20-7-5-19(6-8-20)23(31-24(26)29)13-14-27-15-17-28(18-16-27)21-9-11-22(30-4)12-10-21/h5-12,23H,13-18H2,1-4H3,(H2,26,29)
InChIKeyVANBIMCEYMFDOW-UHFFFAOYSA-N
MW425.57 g/mol
LogP4.34
Rot. Bonds7

About [1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate

[1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate (PubChem CID 67281866) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is [1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate.

Molecular Properties

Compound Name[1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate
PubChem CID67281866
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name[1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate
SMILESCOc1ccc(N2CCN(CCC(OC(N)=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C25H35N3O3/c1-25(2,3)20-7-5-19(6-8-20)23(31-24(26)29)13-14-27-15-17-28(18-16-27)21-9-11-22(30-4)12-10-21/h5-12,23H,13-18H2,1-4H3,(H2,26,29)
InChIKeyVANBIMCEYMFDOW-UHFFFAOYSA-N
XLogP4.34
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate
CID 67281832
[1-phenyl-3-(4-phenylpiperazin-1-yl)propyl] carbamate
CID 67281861
[1-(4-fluorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl] carbamate
CID 67280973
[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-nitrophenyl)propyl] carbamate
CID 67281965
[1-[4-(dimethylamino)phenyl]-3-(4-phenylpiperazin-1-yl)propyl] carbamate
CID 67281574
[(1R)-3-[4-(4-chlorophenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
CID 68632305
1-(4-methoxyphenyl)-4-[3-(4-methoxyphenyl)butyl]piperazine
CID 71277666
[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propyl] carbamate
CID 68660079
4-tert-butyl-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 42389259
3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylpropan-1-ol
CID 10711251
4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-amine;hydrochloride
CID 68547015
4-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide
CID 24693485

Frequently Asked Questions

What is the IUPAC name of [1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate?
The IUPAC name of [1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate (CID 67281866) is [1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate.
What is the SMILES notation for [1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate?
The canonical SMILES for [1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate is COc1ccc(N2CCN(CCC(OC(N)=O)c3ccc(C(C)(C)C)cc3)CC2)cc1.
What is the InChIKey of [1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate?
The InChIKey is VANBIMCEYMFDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-25(2,3)20-7-5-19(6-8-20)23(31-24(26)29)13-14-27-15-17-28(18-16-27)21-9-11-22(30-4)12-10-21/h5-12,23H,13-18H2,1-4H3,(H2,26,29).
What are the key properties of [1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate?
[1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate has a molecular weight of 425.57 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 [1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate is sourced from PubChem (CID 67281866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).