3-amino-N'-[1-amino-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]but-2-enimidamide

C12H23N7 — CID 173492987

IUPAC3-amino-N'-[1-amino-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]but-2-enimidamide
SMILES[H]/N=C(/C=C(N)N=C(N)C=C(C)N)N1CCN(C)CC1
InChIInChI=1S/C12H23N7/c1-9(13)7-10(14)17-11(15)8-12(16)19-5-3-18(2)4-6-19/h7-8,16H,3-6,13,15H2,1-2H3,(H2,14,17)/b9-7?,11-8?,16-12-
InChIKeyOLAUYDOIRJDLAW-YYGMMAFDSA-N
MW265.36 g/mol
LogP-0.77
Rot. Bonds3

About 3-amino-N'-[1-amino-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]but-2-enimidamide

3-amino-N'-[1-amino-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]but-2-enimidamide (PubChem CID 173492987) has the molecular formula C12H23N7 and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-amino-N'-[1-amino-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]but-2-enimidamide.

Molecular Properties

Compound Name3-amino-N'-[1-amino-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]but-2-enimidamide
PubChem CID173492987
Molecular FormulaC12H23N7
Molecular Weight265.36 g/mol
Exact Mass265.20
IUPAC Name3-amino-N'-[1-amino-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]but-2-enimidamide
SMILES[H]/N=C(/C=C(N)N=C(N)C=C(C)N)N1CCN(C)CC1
InChIInChI=1S/C12H23N7/c1-9(13)7-10(14)17-11(15)8-12(16)19-5-3-18(2)4-6-19/h7-8,16H,3-6,13,15H2,1-2H3,(H2,14,17)/b9-7?,11-8?,16-12-
InChIKeyOLAUYDOIRJDLAW-YYGMMAFDSA-N
XLogP-0.77
TPSA120.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
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 3-amino-N'-[1-amino-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]but-2-enimidamide?
The IUPAC name of 3-amino-N'-[1-amino-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]but-2-enimidamide (CID 173492987) is 3-amino-N'-[1-amino-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]but-2-enimidamide.
What is the SMILES notation for 3-amino-N'-[1-amino-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]but-2-enimidamide?
The canonical SMILES for 3-amino-N'-[1-amino-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]but-2-enimidamide is [H]/N=C(/C=C(N)N=C(N)C=C(C)N)N1CCN(C)CC1.
What is the InChIKey of 3-amino-N'-[1-amino-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]but-2-enimidamide?
The InChIKey is OLAUYDOIRJDLAW-YYGMMAFDSA-N. The full InChI is InChI=1S/C12H23N7/c1-9(13)7-10(14)17-11(15)8-12(16)19-5-3-18(2)4-6-19/h7-8,16H,3-6,13,15H2,1-2H3,(H2,14,17)/b9-7?,11-8?,16-12-.
What are the key properties of 3-amino-N'-[1-amino-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]but-2-enimidamide?
3-amino-N'-[1-amino-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]but-2-enimidamide has a molecular weight of 265.36 g/mol, XLogP of -0.77, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N'-[1-amino-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]but-2-enimidamide is sourced from PubChem (CID 173492987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).