N-[2-(diaminomethylideneamino)ethyl]butanamide

C7H16N4O — CID 88863295

IUPACN-[2-(diaminomethylideneamino)ethyl]butanamide
SMILESCCCC(=O)NCCN=C(N)N
InChIInChI=1S/C7H16N4O/c1-2-3-6(12)10-4-5-11-7(8)9/h2-5H2,1H3,(H,10,12)(H4,8,9,11)
InChIKeyAMYFDQULXJMPKD-UHFFFAOYSA-N
MW172.23 g/mol
LogP-0.82
Rot. Bonds5

About N-[2-(diaminomethylideneamino)ethyl]butanamide

N-[2-(diaminomethylideneamino)ethyl]butanamide (PubChem CID 88863295) has the molecular formula C7H16N4O and a molecular weight of 172.23 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)ethyl]butanamide.

Molecular Properties

Compound NameN-[2-(diaminomethylideneamino)ethyl]butanamide
PubChem CID88863295
Molecular FormulaC7H16N4O
Molecular Weight172.23 g/mol
Exact Mass172.13
IUPAC NameN-[2-(diaminomethylideneamino)ethyl]butanamide
SMILESCCCC(=O)NCCN=C(N)N
InChIInChI=1S/C7H16N4O/c1-2-3-6(12)10-4-5-11-7(8)9/h2-5H2,1H3,(H,10,12)(H4,8,9,11)
InChIKeyAMYFDQULXJMPKD-UHFFFAOYSA-N
XLogP-0.82
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.82
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-[2-(diaminomethylideneamino)ethyl]butanamide?
The IUPAC name of N-[2-(diaminomethylideneamino)ethyl]butanamide (CID 88863295) is N-[2-(diaminomethylideneamino)ethyl]butanamide.
What is the SMILES notation for N-[2-(diaminomethylideneamino)ethyl]butanamide?
The canonical SMILES for N-[2-(diaminomethylideneamino)ethyl]butanamide is CCCC(=O)NCCN=C(N)N.
What is the InChIKey of N-[2-(diaminomethylideneamino)ethyl]butanamide?
The InChIKey is AMYFDQULXJMPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N4O/c1-2-3-6(12)10-4-5-11-7(8)9/h2-5H2,1H3,(H,10,12)(H4,8,9,11).
What are the key properties of N-[2-(diaminomethylideneamino)ethyl]butanamide?
N-[2-(diaminomethylideneamino)ethyl]butanamide has a molecular weight of 172.23 g/mol, XLogP of -0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diaminomethylideneamino)ethyl]butanamide is sourced from PubChem (CID 88863295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).