N-[2-(4-butoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C22H32N6O2 — CID 109434025

IUPACN-[2-(4-butoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCCCOc1ccc(CCN/C(=N\C)N2CCN(c3cnn(C)c3)C(=O)C2)cc1
InChIInChI=1S/C22H32N6O2/c1-4-5-14-30-20-8-6-18(7-9-20)10-11-24-22(23-2)27-12-13-28(21(29)17-27)19-15-25-26(3)16-19/h6-9,15-16H,4-5,10-14,17H2,1-3H3,(H,23,24)
InChIKeyPQLAPMHODYMPKB-UHFFFAOYSA-N
MW412.54 g/mol
LogP2.07
Rot. Bonds8

About N-[2-(4-butoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N-[2-(4-butoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109434025) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-[2-(4-butoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(4-butoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109434025
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC NameN-[2-(4-butoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCCCOc1ccc(CCN/C(=N\C)N2CCN(c3cnn(C)c3)C(=O)C2)cc1
InChIInChI=1S/C22H32N6O2/c1-4-5-14-30-20-8-6-18(7-9-20)10-11-24-22(23-2)27-12-13-28(21(29)17-27)19-15-25-26(3)16-19/h6-9,15-16H,4-5,10-14,17H2,1-3H3,(H,23,24)
InChIKeyPQLAPMHODYMPKB-UHFFFAOYSA-N
XLogP2.07
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[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-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 109433117
N'-methyl-N-[4-(4-methylphenoxy)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435045
N-hexyl-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435527
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide
CID 109433357
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N-[3-(3,5-dimethoxyphenoxy)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435843
N-[2-(3,4-difluorophenoxy)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109432563
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiophen-3-ylethyl)piperazine-1-carboximidamide
CID 109433733
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2-phenylethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 109436368
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(6-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109433150
N-[3-(dipropylamino)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433229

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-butoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N-[2-(4-butoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109434025) is N-[2-(4-butoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(4-butoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N-[2-(4-butoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is CCCCOc1ccc(CCN/C(=N\C)N2CCN(c3cnn(C)c3)C(=O)C2)cc1.
What is the InChIKey of N-[2-(4-butoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is PQLAPMHODYMPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-4-5-14-30-20-8-6-18(7-9-20)10-11-24-22(23-2)27-12-13-28(21(29)17-27)19-15-25-26(3)16-19/h6-9,15-16H,4-5,10-14,17H2,1-3H3,(H,23,24).
What are the key properties of N-[2-(4-butoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N-[2-(4-butoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 412.54 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109434025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).