3-imino-N'-[3-imino-3-(4-propylpiperazin-1-yl)propanimidoyl]butanimidamide

C14H27N7 — CID 123479235

IUPAC3-imino-N'-[3-imino-3-(4-propylpiperazin-1-yl)propanimidoyl]butanimidamide
SMILES[H]/N=C(C/C(=N\[H])N1CCN(CCC)CC1)\N=C(/N)C/C(C)=N/[H]
InChIInChI=1S/C14H27N7/c1-3-4-20-5-7-21(8-6-20)14(18)10-13(17)19-12(16)9-11(2)15/h15,18H,3-10H2,1-2H3,(H3,16,17,19)/b15-11+,18-14+
InChIKeyCAKXJPDXNLBFEF-DPWLMTOISA-N
MW293.42 g/mol
LogP1.15
Rot. Bonds6

About 3-imino-N'-[3-imino-3-(4-propylpiperazin-1-yl)propanimidoyl]butanimidamide

3-imino-N'-[3-imino-3-(4-propylpiperazin-1-yl)propanimidoyl]butanimidamide (PubChem CID 123479235) has the molecular formula C14H27N7 and a molecular weight of 293.42 g/mol. Its IUPAC name is 3-imino-N'-[3-imino-3-(4-propylpiperazin-1-yl)propanimidoyl]butanimidamide.

Molecular Properties

Compound Name3-imino-N'-[3-imino-3-(4-propylpiperazin-1-yl)propanimidoyl]butanimidamide
PubChem CID123479235
Molecular FormulaC14H27N7
Molecular Weight293.42 g/mol
Exact Mass293.23
IUPAC Name3-imino-N'-[3-imino-3-(4-propylpiperazin-1-yl)propanimidoyl]butanimidamide
SMILES[H]/N=C(C/C(=N\[H])N1CCN(CCC)CC1)\N=C(/N)C/C(C)=N/[H]
InChIInChI=1S/C14H27N7/c1-3-4-20-5-7-21(8-6-20)14(18)10-13(17)19-12(16)9-11(2)15/h15,18H,3-10H2,1-2H3,(H3,16,17,19)/b15-11+,18-14+
InChIKeyCAKXJPDXNLBFEF-DPWLMTOISA-N
XLogP1.15
TPSA116.41 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 51.15
H-Bond Donors ≤ 54
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 3-imino-N'-[3-imino-3-(4-propylpiperazin-1-yl)propanimidoyl]butanimidamide?
The IUPAC name of 3-imino-N'-[3-imino-3-(4-propylpiperazin-1-yl)propanimidoyl]butanimidamide (CID 123479235) is 3-imino-N'-[3-imino-3-(4-propylpiperazin-1-yl)propanimidoyl]butanimidamide.
What is the SMILES notation for 3-imino-N'-[3-imino-3-(4-propylpiperazin-1-yl)propanimidoyl]butanimidamide?
The canonical SMILES for 3-imino-N'-[3-imino-3-(4-propylpiperazin-1-yl)propanimidoyl]butanimidamide is [H]/N=C(C/C(=N\[H])N1CCN(CCC)CC1)\N=C(/N)C/C(C)=N/[H].
What is the InChIKey of 3-imino-N'-[3-imino-3-(4-propylpiperazin-1-yl)propanimidoyl]butanimidamide?
The InChIKey is CAKXJPDXNLBFEF-DPWLMTOISA-N. The full InChI is InChI=1S/C14H27N7/c1-3-4-20-5-7-21(8-6-20)14(18)10-13(17)19-12(16)9-11(2)15/h15,18H,3-10H2,1-2H3,(H3,16,17,19)/b15-11+,18-14+.
What are the key properties of 3-imino-N'-[3-imino-3-(4-propylpiperazin-1-yl)propanimidoyl]butanimidamide?
3-imino-N'-[3-imino-3-(4-propylpiperazin-1-yl)propanimidoyl]butanimidamide has a molecular weight of 293.42 g/mol, XLogP of 1.15, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-N'-[3-imino-3-(4-propylpiperazin-1-yl)propanimidoyl]butanimidamide is sourced from PubChem (CID 123479235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).