N-[4-(diaminomethylidenecarbamoylamino)butyl]-N-methylacetamide

C9H19N5O2 — CID 14731319

IUPACN-[4-(diaminomethylidenecarbamoylamino)butyl]-N-methylacetamide
SMILESCC(=O)N(C)CCCCNC(=O)N=C(N)N
InChIInChI=1S/C9H19N5O2/c1-7(15)14(2)6-4-3-5-12-9(16)13-8(10)11/h3-6H2,1-2H3,(H5,10,11,12,13,16)
InChIKeyWPFZNRDJPZPUPO-UHFFFAOYSA-N
MW229.28 g/mol
LogP-0.77
Rot. Bonds5

About N-[4-(diaminomethylidenecarbamoylamino)butyl]-N-methylacetamide

N-[4-(diaminomethylidenecarbamoylamino)butyl]-N-methylacetamide (PubChem CID 14731319) has the molecular formula C9H19N5O2 and a molecular weight of 229.28 g/mol. Its IUPAC name is N-[4-(diaminomethylidenecarbamoylamino)butyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-(diaminomethylidenecarbamoylamino)butyl]-N-methylacetamide
PubChem CID14731319
Molecular FormulaC9H19N5O2
Molecular Weight229.28 g/mol
Exact Mass229.15
IUPAC NameN-[4-(diaminomethylidenecarbamoylamino)butyl]-N-methylacetamide
SMILESCC(=O)N(C)CCCCNC(=O)N=C(N)N
InChIInChI=1S/C9H19N5O2/c1-7(15)14(2)6-4-3-5-12-9(16)13-8(10)11/h3-6H2,1-2H3,(H5,10,11,12,13,16)
InChIKeyWPFZNRDJPZPUPO-UHFFFAOYSA-N
XLogP-0.77
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(diaminomethylidenecarbamoylamino)butyl]-N-methylacetamide?
The IUPAC name of N-[4-(diaminomethylidenecarbamoylamino)butyl]-N-methylacetamide (CID 14731319) is N-[4-(diaminomethylidenecarbamoylamino)butyl]-N-methylacetamide.
What is the SMILES notation for N-[4-(diaminomethylidenecarbamoylamino)butyl]-N-methylacetamide?
The canonical SMILES for N-[4-(diaminomethylidenecarbamoylamino)butyl]-N-methylacetamide is CC(=O)N(C)CCCCNC(=O)N=C(N)N.
What is the InChIKey of N-[4-(diaminomethylidenecarbamoylamino)butyl]-N-methylacetamide?
The InChIKey is WPFZNRDJPZPUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N5O2/c1-7(15)14(2)6-4-3-5-12-9(16)13-8(10)11/h3-6H2,1-2H3,(H5,10,11,12,13,16).
What are the key properties of N-[4-(diaminomethylidenecarbamoylamino)butyl]-N-methylacetamide?
N-[4-(diaminomethylidenecarbamoylamino)butyl]-N-methylacetamide has a molecular weight of 229.28 g/mol, XLogP of -0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diaminomethylidenecarbamoylamino)butyl]-N-methylacetamide is sourced from PubChem (CID 14731319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).