N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide

C22H32N6O2 — CID 109436071

IUPACN-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide
SMILESCCCOc1cccc(CC/N=C(\NCC)N2CCN(c3cnn(C)c3)C(=O)C2)c1
InChIInChI=1S/C22H32N6O2/c1-4-13-30-20-8-6-7-18(14-20)9-10-24-22(23-5-2)27-11-12-28(21(29)17-27)19-15-25-26(3)16-19/h6-8,14-16H,4-5,9-13,17H2,1-3H3,(H,23,24)
InChIKeyAWYFZEYLPUHSQW-UHFFFAOYSA-N
MW412.54 g/mol
LogP2.07
Rot. Bonds8

About N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide

N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide (PubChem CID 109436071) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide
PubChem CID109436071
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC NameN-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide
SMILESCCCOc1cccc(CC/N=C(\NCC)N2CCN(c3cnn(C)c3)C(=O)C2)c1
InChIInChI=1S/C22H32N6O2/c1-4-13-30-20-8-6-7-18(14-20)9-10-24-22(23-5-2)27-11-12-28(21(29)17-27)19-15-25-26(3)16-19/h6-8,14-16H,4-5,9-13,17H2,1-3H3,(H,23,24)
InChIKeyAWYFZEYLPUHSQW-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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide (CID 109436071) is N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide is CCCOc1cccc(CC/N=C(\NCC)N2CCN(c3cnn(C)c3)C(=O)C2)c1.
What is the InChIKey of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide?
The InChIKey is AWYFZEYLPUHSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-4-13-30-20-8-6-7-18(14-20)9-10-24-22(23-5-2)27-11-12-28(21(29)17-27)19-15-25-26(3)16-19/h6-8,14-16H,4-5,9-13,17H2,1-3H3,(H,23,24).
What are the key properties of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide?
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[2-(3-propoxyphenyl)ethyl]piperazine-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-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109436071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).