N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide

C22H25ClN4O4 — CID 42268990

IUPACN-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
SMILESO=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H25ClN4O4/c23-16-1-4-18(5-2-16)27-11-9-26(10-12-27)8-7-24-21(28)22(29)25-17-3-6-19-20(15-17)31-14-13-30-19/h1-6,15H,7-14H2,(H,24,28)(H,25,29)
InChIKeyBDRGRDCSACGMSV-UHFFFAOYSA-N
MW444.92 g/mol
LogP1.99
Rot. Bonds5

About N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide

N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide (PubChem CID 42268990) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide.

Molecular Properties

Compound NameN-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
PubChem CID42268990
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC NameN-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
SMILESO=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H25ClN4O4/c23-16-1-4-18(5-2-16)27-11-9-26(10-12-27)8-7-24-21(28)22(29)25-17-3-6-19-20(15-17)31-14-13-30-19/h1-6,15H,7-14H2,(H,24,28)(H,25,29)
InChIKeyBDRGRDCSACGMSV-UHFFFAOYSA-N
XLogP1.99
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide?
The IUPAC name of N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide (CID 42268990) is N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide.
What is the SMILES notation for N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide?
The canonical SMILES for N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide is O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide?
The InChIKey is BDRGRDCSACGMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c23-16-1-4-18(5-2-16)27-11-9-26(10-12-27)8-7-24-21(28)22(29)25-17-3-6-19-20(15-17)31-14-13-30-19/h1-6,15H,7-14H2,(H,24,28)(H,25,29).
What are the key properties of N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide?
N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide has a molecular weight of 444.92 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide is sourced from PubChem (CID 42268990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).