methyl 5-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrazine-2-carboxylate

C20H26ClN5O3 — CID 19934797

IUPACmethyl 5-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(NCCCN2CCN(c3cc(Cl)ccc3OC)CC2)cn1
InChIInChI=1S/C20H26ClN5O3/c1-28-18-5-4-15(21)12-17(18)26-10-8-25(9-11-26)7-3-6-22-19-14-23-16(13-24-19)20(27)29-2/h4-5,12-14H,3,6-11H2,1-2H3,(H,22,24)
InChIKeyXYQZYYPWGVTIJN-UHFFFAOYSA-N
MW419.91 g/mol
LogP2.55
Rot. Bonds8

About methyl 5-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrazine-2-carboxylate

methyl 5-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrazine-2-carboxylate (PubChem CID 19934797) has the molecular formula C20H26ClN5O3 and a molecular weight of 419.91 g/mol. Its IUPAC name is methyl 5-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrazine-2-carboxylate
PubChem CID19934797
Molecular FormulaC20H26ClN5O3
Molecular Weight419.91 g/mol
Exact Mass419.17
IUPAC Namemethyl 5-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(NCCCN2CCN(c3cc(Cl)ccc3OC)CC2)cn1
InChIInChI=1S/C20H26ClN5O3/c1-28-18-5-4-15(21)12-17(18)26-10-8-25(9-11-26)7-3-6-22-19-14-23-16(13-24-19)20(27)29-2/h4-5,12-14H,3,6-11H2,1-2H3,(H,22,24)
InChIKeyXYQZYYPWGVTIJN-UHFFFAOYSA-N
XLogP2.55
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrimidine-4-carbonyl]amino]ethyl carbamate
CID 67791860
2-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethylamino]pyrimidine-4-carboxamide
CID 19795852
5-acetyl-4-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butylamino]-2,6-dimethylpyridazin-3-one
CID 11145007
5-chloro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methoxybenzamide
CID 42224226
methyl 5-(butylamino)pyrazine-2-carboxylate
CID 68565370
2,5-dichloro-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]benzamide
CID 42273217
2-chloro-1-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethanone
CID 134069379
5-chloro-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methoxybenzamide
CID 42273491
5-chloro-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-methylbenzenesulfonamide
CID 42388721
5-acetyl-4-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethylamino]-2-methyl-6-phenylpyridazin-3-one
CID 11092254
5-[3-(3,4-dimethoxyphenyl)propylamino]pyrazine-2-carboxylic acid
CID 122053296
5-chloro-2-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224442

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrazine-2-carboxylate (CID 19934797) is methyl 5-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrazine-2-carboxylate is COC(=O)c1cnc(NCCCN2CCN(c3cc(Cl)ccc3OC)CC2)cn1.
What is the InChIKey of methyl 5-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrazine-2-carboxylate?
The InChIKey is XYQZYYPWGVTIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O3/c1-28-18-5-4-15(21)12-17(18)26-10-8-25(9-11-26)7-3-6-22-19-14-23-16(13-24-19)20(27)29-2/h4-5,12-14H,3,6-11H2,1-2H3,(H,22,24).
What are the key properties of methyl 5-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrazine-2-carboxylate?
methyl 5-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrazine-2-carboxylate has a molecular weight of 419.91 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 19934797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).