3-[4-(2-chlorophenyl)piperazin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate

C21H24ClN3O4 — CID 19794366

IUPAC3-[4-(2-chlorophenyl)piperazin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate
SMILESO=C(Nc1ccc2c(c1)OCO2)OCCCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C21H24ClN3O4/c22-17-4-1-2-5-18(17)25-11-9-24(10-12-25)8-3-13-27-21(26)23-16-6-7-19-20(14-16)29-15-28-19/h1-2,4-7,14H,3,8-13,15H2,(H,23,26)
InChIKeyWLEAFSULXVFKAE-UHFFFAOYSA-N
MW417.89 g/mol
LogP3.83
Rot. Bonds6

About 3-[4-(2-chlorophenyl)piperazin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate

3-[4-(2-chlorophenyl)piperazin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate (PubChem CID 19794366) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is 3-[4-(2-chlorophenyl)piperazin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate.

Molecular Properties

Compound Name3-[4-(2-chlorophenyl)piperazin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate
PubChem CID19794366
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Name3-[4-(2-chlorophenyl)piperazin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate
SMILESO=C(Nc1ccc2c(c1)OCO2)OCCCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C21H24ClN3O4/c22-17-4-1-2-5-18(17)25-11-9-24(10-12-25)8-3-13-27-21(26)23-16-6-7-19-20(14-16)29-15-28-19/h1-2,4-7,14H,3,8-13,15H2,(H,23,26)
InChIKeyWLEAFSULXVFKAE-UHFFFAOYSA-N
XLogP3.83
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 19794342
3-[4-(4-chlorophenyl)piperazin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 19794364
2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111082434
N-(1,3-benzodioxol-5-yl)-1-(3-phenoxypropyl)piperidine-4-carboxamide
CID 17414500
N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389792
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 9326599
N-(1,3-benzodioxol-5-yl)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]propanamide
CID 46571319
4-[4-(2-chlorophenyl)piperazin-1-yl]butanehydrazide
CID 63571743
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 8704583
N-(1,3-benzodioxol-5-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 13210213
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616
N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390476

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chlorophenyl)piperazin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate?
The IUPAC name of 3-[4-(2-chlorophenyl)piperazin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate (CID 19794366) is 3-[4-(2-chlorophenyl)piperazin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate.
What is the SMILES notation for 3-[4-(2-chlorophenyl)piperazin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate?
The canonical SMILES for 3-[4-(2-chlorophenyl)piperazin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate is O=C(Nc1ccc2c(c1)OCO2)OCCCN1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 3-[4-(2-chlorophenyl)piperazin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate?
The InChIKey is WLEAFSULXVFKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c22-17-4-1-2-5-18(17)25-11-9-24(10-12-25)8-3-13-27-21(26)23-16-6-7-19-20(14-16)29-15-28-19/h1-2,4-7,14H,3,8-13,15H2,(H,23,26).
What are the key properties of 3-[4-(2-chlorophenyl)piperazin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate?
3-[4-(2-chlorophenyl)piperazin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate has a molecular weight of 417.89 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chlorophenyl)piperazin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate is sourced from PubChem (CID 19794366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).