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

C22H25ClN4O4 — CID 42389792

IUPACN'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
SMILESO=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H25ClN4O4/c23-16-2-5-18(6-3-16)27-12-10-26(11-13-27)9-1-8-24-21(28)22(29)25-17-4-7-19-20(14-17)31-15-30-19/h2-7,14H,1,8-13,15H2,(H,24,28)(H,25,29)
InChIKeyQWDPSTQHOLXQHU-UHFFFAOYSA-N
MW444.92 g/mol
LogP2.34
Rot. Bonds6

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

N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide (PubChem CID 42389792) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
PubChem CID42389792
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
SMILESO=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H25ClN4O4/c23-16-2-5-18(6-3-16)27-12-10-26(11-13-27)9-1-8-24-21(28)22(29)25-17-4-7-19-20(14-17)31-15-30-19/h2-7,14H,1,8-13,15H2,(H,24,28)(H,25,29)
InChIKeyQWDPSTQHOLXQHU-UHFFFAOYSA-N
XLogP2.34
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390476
N'-(4-chlorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389768
N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389821
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42390316
3-[4-(4-chlorophenyl)piperazin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 19794364
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-N'-(4-ethoxyphenyl)oxamide
CID 42389794
N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390491
1-[4-(1,3-benzodioxol-5-yl)butyl]-4-(4-chlorophenyl)piperazine
CID 69443078
1-[3-(1,3-benzodioxol-5-yl)propyl]-4-(4-chlorophenyl)piperazine
CID 69440754
N'-(4-chlorophenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389939
N'-(1,3-benzodioxol-5-yl)-N-(5-hydroxypentyl)oxamide
CID 3156756
N'-tert-butyl-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389873

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide (CID 42389792) is N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide is O=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide?
The InChIKey is QWDPSTQHOLXQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c23-16-2-5-18(6-3-16)27-12-10-26(11-13-27)9-1-8-24-21(28)22(29)25-17-4-7-19-20(14-17)31-15-30-19/h2-7,14H,1,8-13,15H2,(H,24,28)(H,25,29).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide?
N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide has a molecular weight of 444.92 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide is sourced from PubChem (CID 42389792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).