N-[3-(3,5-dimethoxyphenoxy)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C21H30N6O4 — CID 109435843

IUPACN-[3-(3,5-dimethoxyphenoxy)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCCCOc1cc(OC)cc(OC)c1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C21H30N6O4/c1-22-21(26-7-8-27(20(28)15-26)16-13-24-25(2)14-16)23-6-5-9-31-19-11-17(29-3)10-18(12-19)30-4/h10-14H,5-9,15H2,1-4H3,(H,22,23)
InChIKeyFHDIYDNUSLIYBE-UHFFFAOYSA-N
MW430.51 g/mol
LogP1.13
Rot. Bonds8

About N-[3-(3,5-dimethoxyphenoxy)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N-[3-(3,5-dimethoxyphenoxy)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109435843) has the molecular formula C21H30N6O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[3-(3,5-dimethoxyphenoxy)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethoxyphenoxy)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109435843
Molecular FormulaC21H30N6O4
Molecular Weight430.51 g/mol
Exact Mass430.23
IUPAC NameN-[3-(3,5-dimethoxyphenoxy)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCCCOc1cc(OC)cc(OC)c1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C21H30N6O4/c1-22-21(26-7-8-27(20(28)15-26)16-13-24-25(2)14-16)23-6-5-9-31-19-11-17(29-3)10-18(12-19)30-4/h10-14H,5-9,15H2,1-4H3,(H,22,23)
InChIKeyFHDIYDNUSLIYBE-UHFFFAOYSA-N
XLogP1.13
TPSA93.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-[4-(4-methylphenoxy)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435045
N-[2-(3,4-difluorophenoxy)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109432563
N-[2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433935
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide
CID 109432823
N-hexyl-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435527
N-[2-(4-butoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434025
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide
CID 109433357
4-methoxy-N-[2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]ethyl]benzamide
CID 109435569
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(3-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide
CID 109435417
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N-(2-ethylsulfonylethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109432725
N-ethyl-N'-[3-(4-methoxyphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435321

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethoxyphenoxy)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N-[3-(3,5-dimethoxyphenoxy)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109435843) is N-[3-(3,5-dimethoxyphenoxy)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N-[3-(3,5-dimethoxyphenoxy)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N-[3-(3,5-dimethoxyphenoxy)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is C/N=C(\NCCCOc1cc(OC)cc(OC)c1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-[3-(3,5-dimethoxyphenoxy)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is FHDIYDNUSLIYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O4/c1-22-21(26-7-8-27(20(28)15-26)16-13-24-25(2)14-16)23-6-5-9-31-19-11-17(29-3)10-18(12-19)30-4/h10-14H,5-9,15H2,1-4H3,(H,22,23).
What are the key properties of N-[3-(3,5-dimethoxyphenoxy)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N-[3-(3,5-dimethoxyphenoxy)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 430.51 g/mol, XLogP of 1.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethoxyphenoxy)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109435843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).