N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)-N-[2-(3-methylphenyl)propyl]piperazine-1-carboximidamide

C21H30N6O — CID 119162928

IUPACN'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)-N-[2-(3-methylphenyl)propyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC(C)c1cccc(C)c1)N1CCN(c2nccn(C)c2=O)CC1
InChIInChI=1S/C21H30N6O/c1-16-6-5-7-18(14-16)17(2)15-24-21(22-3)27-12-10-26(11-13-27)19-20(28)25(4)9-8-23-19/h5-9,14,17H,10-13,15H2,1-4H3,(H,22,24)
InChIKeyNCNFAKFYYAHJSH-UHFFFAOYSA-N
MW382.51 g/mol
LogP1.59
Rot. Bonds4

About N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)-N-[2-(3-methylphenyl)propyl]piperazine-1-carboximidamide

N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)-N-[2-(3-methylphenyl)propyl]piperazine-1-carboximidamide (PubChem CID 119162928) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)-N-[2-(3-methylphenyl)propyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)-N-[2-(3-methylphenyl)propyl]piperazine-1-carboximidamide
PubChem CID119162928
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC NameN'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)-N-[2-(3-methylphenyl)propyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC(C)c1cccc(C)c1)N1CCN(c2nccn(C)c2=O)CC1
InChIInChI=1S/C21H30N6O/c1-16-6-5-7-18(14-16)17(2)15-24-21(22-3)27-12-10-26(11-13-27)19-20(28)25(4)9-8-23-19/h5-9,14,17H,10-13,15H2,1-4H3,(H,22,24)
InChIKeyNCNFAKFYYAHJSH-UHFFFAOYSA-N
XLogP1.59
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.59
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'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)-N-[2-(3-methylphenyl)propyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)-N-[2-(3-methylphenyl)propyl]piperazine-1-carboximidamide (CID 119162928) is N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)-N-[2-(3-methylphenyl)propyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)-N-[2-(3-methylphenyl)propyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)-N-[2-(3-methylphenyl)propyl]piperazine-1-carboximidamide is C/N=C(\NCC(C)c1cccc(C)c1)N1CCN(c2nccn(C)c2=O)CC1.
What is the InChIKey of N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)-N-[2-(3-methylphenyl)propyl]piperazine-1-carboximidamide?
The InChIKey is NCNFAKFYYAHJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-16-6-5-7-18(14-16)17(2)15-24-21(22-3)27-12-10-26(11-13-27)19-20(28)25(4)9-8-23-19/h5-9,14,17H,10-13,15H2,1-4H3,(H,22,24).
What are the key properties of N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)-N-[2-(3-methylphenyl)propyl]piperazine-1-carboximidamide?
N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)-N-[2-(3-methylphenyl)propyl]piperazine-1-carboximidamide has a molecular weight of 382.51 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)-N-[2-(3-methylphenyl)propyl]piperazine-1-carboximidamide is sourced from PubChem (CID 119162928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).