N-[1-amino-3-(3-ethylpiperazin-1-yl)-3-iminopropylidene]-N'-methyl-3-methyliminobutanimidamide

C15H29N7 — CID 123629118

IUPACN-[1-amino-3-(3-ethylpiperazin-1-yl)-3-iminopropylidene]-N'-methyl-3-methyliminobutanimidamide
SMILES[H]/N=C(\C/C(N)=N/C(C/C(C)=N/C)=N/C)N1CCNC(CC)C1
InChIInChI=1S/C15H29N7/c1-5-12-10-22(7-6-20-12)14(17)9-13(16)21-15(19-4)8-11(2)18-3/h12,17,20H,5-10H2,1-4H3,(H2,16,19,21)/b17-14+,18-11+
InChIKeyUOLWKIYRRVJZDG-XWWDOVJKSA-N
MW307.45 g/mol
LogP0.90
Rot. Bonds5

About N-[1-amino-3-(3-ethylpiperazin-1-yl)-3-iminopropylidene]-N'-methyl-3-methyliminobutanimidamide

N-[1-amino-3-(3-ethylpiperazin-1-yl)-3-iminopropylidene]-N'-methyl-3-methyliminobutanimidamide (PubChem CID 123629118) has the molecular formula C15H29N7 and a molecular weight of 307.45 g/mol. Its IUPAC name is N-[1-amino-3-(3-ethylpiperazin-1-yl)-3-iminopropylidene]-N'-methyl-3-methyliminobutanimidamide.

Molecular Properties

Compound NameN-[1-amino-3-(3-ethylpiperazin-1-yl)-3-iminopropylidene]-N'-methyl-3-methyliminobutanimidamide
PubChem CID123629118
Molecular FormulaC15H29N7
Molecular Weight307.45 g/mol
Exact Mass307.25
IUPAC NameN-[1-amino-3-(3-ethylpiperazin-1-yl)-3-iminopropylidene]-N'-methyl-3-methyliminobutanimidamide
SMILES[H]/N=C(\C/C(N)=N/C(C/C(C)=N/C)=N/C)N1CCNC(CC)C1
InChIInChI=1S/C15H29N7/c1-5-12-10-22(7-6-20-12)14(17)9-13(16)21-15(19-4)8-11(2)18-3/h12,17,20H,5-10H2,1-4H3,(H2,16,19,21)/b17-14+,18-11+
InChIKeyUOLWKIYRRVJZDG-XWWDOVJKSA-N
XLogP0.90
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.45
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[1-amino-3-(3-ethylpiperazin-1-yl)-3-iminopropylidene]-N'-methyl-3-methyliminobutanimidamide?
The IUPAC name of N-[1-amino-3-(3-ethylpiperazin-1-yl)-3-iminopropylidene]-N'-methyl-3-methyliminobutanimidamide (CID 123629118) is N-[1-amino-3-(3-ethylpiperazin-1-yl)-3-iminopropylidene]-N'-methyl-3-methyliminobutanimidamide.
What is the SMILES notation for N-[1-amino-3-(3-ethylpiperazin-1-yl)-3-iminopropylidene]-N'-methyl-3-methyliminobutanimidamide?
The canonical SMILES for N-[1-amino-3-(3-ethylpiperazin-1-yl)-3-iminopropylidene]-N'-methyl-3-methyliminobutanimidamide is [H]/N=C(\C/C(N)=N/C(C/C(C)=N/C)=N/C)N1CCNC(CC)C1.
What is the InChIKey of N-[1-amino-3-(3-ethylpiperazin-1-yl)-3-iminopropylidene]-N'-methyl-3-methyliminobutanimidamide?
The InChIKey is UOLWKIYRRVJZDG-XWWDOVJKSA-N. The full InChI is InChI=1S/C15H29N7/c1-5-12-10-22(7-6-20-12)14(17)9-13(16)21-15(19-4)8-11(2)18-3/h12,17,20H,5-10H2,1-4H3,(H2,16,19,21)/b17-14+,18-11+.
What are the key properties of N-[1-amino-3-(3-ethylpiperazin-1-yl)-3-iminopropylidene]-N'-methyl-3-methyliminobutanimidamide?
N-[1-amino-3-(3-ethylpiperazin-1-yl)-3-iminopropylidene]-N'-methyl-3-methyliminobutanimidamide has a molecular weight of 307.45 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(3-ethylpiperazin-1-yl)-3-iminopropylidene]-N'-methyl-3-methyliminobutanimidamide is sourced from PubChem (CID 123629118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).