3-[4-(4-chlorophenyl)piperazin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate

C22H26ClN3O4 — CID 19794364

IUPAC3-[4-(4-chlorophenyl)piperazin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
SMILESO=C(Nc1ccc2c(c1)OCCO2)OCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H26ClN3O4/c23-17-2-5-19(6-3-17)26-11-9-25(10-12-26)8-1-13-30-22(27)24-18-4-7-20-21(16-18)29-15-14-28-20/h2-7,16H,1,8-15H2,(H,24,27)
InChIKeyJWGXQKJXZQGMPF-UHFFFAOYSA-N
MW431.92 g/mol
LogP3.87
Rot. Bonds6

About 3-[4-(4-chlorophenyl)piperazin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate

3-[4-(4-chlorophenyl)piperazin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate (PubChem CID 19794364) has the molecular formula C22H26ClN3O4 and a molecular weight of 431.92 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)piperazin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)piperazin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
PubChem CID19794364
Molecular FormulaC22H26ClN3O4
Molecular Weight431.92 g/mol
Exact Mass431.16
IUPAC Name3-[4-(4-chlorophenyl)piperazin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
SMILESO=C(Nc1ccc2c(c1)OCCO2)OCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H26ClN3O4/c23-17-2-5-19(6-3-17)26-11-9-25(10-12-26)8-1-13-30-22(27)24-18-4-7-20-21(16-18)29-15-14-28-20/h2-7,16H,1,8-15H2,(H,24,27)
InChIKeyJWGXQKJXZQGMPF-UHFFFAOYSA-N
XLogP3.87
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.87
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-(2-chlorophenyl)piperazin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate
CID 19794366
N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389792
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42390316
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388817
4-[(4-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
CID 17087357
1-[4-(1,3-benzodioxol-5-yl)butyl]-4-(4-chlorophenyl)piperazine
CID 69443078
N'-(4-chlorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389768
ethyl N-[4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]phenyl]carbamate
CID 110292016
N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390476
1-[3-(1,3-benzodioxol-5-yl)propyl]-4-(4-chlorophenyl)piperazine
CID 69440754
N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389821

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate?
The IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate (CID 19794364) is 3-[4-(4-chlorophenyl)piperazin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate.
What is the SMILES notation for 3-[4-(4-chlorophenyl)piperazin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate?
The canonical SMILES for 3-[4-(4-chlorophenyl)piperazin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate is O=C(Nc1ccc2c(c1)OCCO2)OCCCN1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[4-(4-chlorophenyl)piperazin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate?
The InChIKey is JWGXQKJXZQGMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4/c23-17-2-5-19(6-3-17)26-11-9-25(10-12-26)8-1-13-30-22(27)24-18-4-7-20-21(16-18)29-15-14-28-20/h2-7,16H,1,8-15H2,(H,24,27).
What are the key properties of 3-[4-(4-chlorophenyl)piperazin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate?
3-[4-(4-chlorophenyl)piperazin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate has a molecular weight of 431.92 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)piperazin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate is sourced from PubChem (CID 19794364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).