2-[amino(methylamino)methylidene]-3-(aminomethylidene)-N-methylpentanediamide

C9H17N5O2 — CID 146694523

IUPAC2-[amino(methylamino)methylidene]-3-(aminomethylidene)-N-methylpentanediamide
SMILESCNC(=O)C(C(=CN)CC(N)=O)=C(N)NC
InChIInChI=1S/C9H17N5O2/c1-13-8(12)7(9(16)14-2)5(4-10)3-6(11)15/h4,13H,3,10,12H2,1-2H3,(H2,11,15)(H,14,16)
InChIKeyQMVKLZBYEDBMAL-UHFFFAOYSA-N
MW227.27 g/mol
LogP-2.16
Rot. Bonds5

About 2-[amino(methylamino)methylidene]-3-(aminomethylidene)-N-methylpentanediamide

2-[amino(methylamino)methylidene]-3-(aminomethylidene)-N-methylpentanediamide (PubChem CID 146694523) has the molecular formula C9H17N5O2 and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-[amino(methylamino)methylidene]-3-(aminomethylidene)-N-methylpentanediamide.

Molecular Properties

Compound Name2-[amino(methylamino)methylidene]-3-(aminomethylidene)-N-methylpentanediamide
PubChem CID146694523
Molecular FormulaC9H17N5O2
Molecular Weight227.27 g/mol
Exact Mass227.14
IUPAC Name2-[amino(methylamino)methylidene]-3-(aminomethylidene)-N-methylpentanediamide
SMILESCNC(=O)C(C(=CN)CC(N)=O)=C(N)NC
InChIInChI=1S/C9H17N5O2/c1-13-8(12)7(9(16)14-2)5(4-10)3-6(11)15/h4,13H,3,10,12H2,1-2H3,(H2,11,15)(H,14,16)
InChIKeyQMVKLZBYEDBMAL-UHFFFAOYSA-N
XLogP-2.16
TPSA136.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 5-2.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino(methylamino)methylidene]-3-(aminomethylidene)-N-methylpentanediamide?
The IUPAC name of 2-[amino(methylamino)methylidene]-3-(aminomethylidene)-N-methylpentanediamide (CID 146694523) is 2-[amino(methylamino)methylidene]-3-(aminomethylidene)-N-methylpentanediamide.
What is the SMILES notation for 2-[amino(methylamino)methylidene]-3-(aminomethylidene)-N-methylpentanediamide?
The canonical SMILES for 2-[amino(methylamino)methylidene]-3-(aminomethylidene)-N-methylpentanediamide is CNC(=O)C(C(=CN)CC(N)=O)=C(N)NC.
What is the InChIKey of 2-[amino(methylamino)methylidene]-3-(aminomethylidene)-N-methylpentanediamide?
The InChIKey is QMVKLZBYEDBMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2/c1-13-8(12)7(9(16)14-2)5(4-10)3-6(11)15/h4,13H,3,10,12H2,1-2H3,(H2,11,15)(H,14,16).
What are the key properties of 2-[amino(methylamino)methylidene]-3-(aminomethylidene)-N-methylpentanediamide?
2-[amino(methylamino)methylidene]-3-(aminomethylidene)-N-methylpentanediamide has a molecular weight of 227.27 g/mol, XLogP of -2.16, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(methylamino)methylidene]-3-(aminomethylidene)-N-methylpentanediamide is sourced from PubChem (CID 146694523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).