[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-nitrophenyl)propyl] carbamate

C21H26N4O5 — CID 67281965

IUPAC[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-nitrophenyl)propyl] carbamate
SMILESCOc1ccc(N2CCN(CCC(OC(N)=O)c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H26N4O5/c1-29-17-8-6-16(7-9-17)24-14-12-23(13-15-24)11-10-20(30-21(22)26)18-4-2-3-5-19(18)25(27)28/h2-9,20H,10-15H2,1H3,(H2,22,26)
InChIKeyZLCYWFYQANRROZ-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.95
Rot. Bonds8

About [3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-nitrophenyl)propyl] carbamate

[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-nitrophenyl)propyl] carbamate (PubChem CID 67281965) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is [3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-nitrophenyl)propyl] carbamate.

Molecular Properties

Compound Name[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-nitrophenyl)propyl] carbamate
PubChem CID67281965
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-nitrophenyl)propyl] carbamate
SMILESCOc1ccc(N2CCN(CCC(OC(N)=O)c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H26N4O5/c1-29-17-8-6-16(7-9-17)24-14-12-23(13-15-24)11-10-20(30-21(22)26)18-4-2-3-5-19(18)25(27)28/h2-9,20H,10-15H2,1H3,(H2,22,26)
InChIKeyZLCYWFYQANRROZ-UHFFFAOYSA-N
XLogP2.95
TPSA111.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-nitrophenyl)propyl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate
CID 67281832
[1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate
CID 67281866
[1-phenyl-3-(4-phenylpiperazin-1-yl)propyl] carbamate
CID 67281861
[(1R)-3-[4-(4-chlorophenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
CID 68632305
3-(2-nitrophenyl)-3-[1-(2-nitrophenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propoxy]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 142761933
3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylpropan-1-ol
CID 10711251
[1-[4-(dimethylamino)phenyl]-3-(4-phenylpiperazin-1-yl)propyl] carbamate
CID 67281574
methyl 5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-nitrobenzoate
CID 36530475
1-(4-methoxyphenyl)-4-[3-(4-methoxyphenyl)butyl]piperazine
CID 71277666
[1-(3-chlorophenyl)-3-(4-phenylpiperazin-1-yl)propyl] carbamate
CID 67281133
4-(4-methoxyphenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide
CID 100575531
[1-(4-fluorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl] carbamate
CID 67280973

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-nitrophenyl)propyl] carbamate?
The IUPAC name of [3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-nitrophenyl)propyl] carbamate (CID 67281965) is [3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-nitrophenyl)propyl] carbamate.
What is the SMILES notation for [3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-nitrophenyl)propyl] carbamate?
The canonical SMILES for [3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-nitrophenyl)propyl] carbamate is COc1ccc(N2CCN(CCC(OC(N)=O)c3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of [3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-nitrophenyl)propyl] carbamate?
The InChIKey is ZLCYWFYQANRROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-29-17-8-6-16(7-9-17)24-14-12-23(13-15-24)11-10-20(30-21(22)26)18-4-2-3-5-19(18)25(27)28/h2-9,20H,10-15H2,1H3,(H2,22,26).
What are the key properties of [3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-nitrophenyl)propyl] carbamate?
[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-nitrophenyl)propyl] carbamate has a molecular weight of 414.46 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-nitrophenyl)propyl] carbamate is sourced from PubChem (CID 67281965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).