N-[3-(diaminomethylideneamino)propyl]acetamide

C6H14N4O — CID 54063159

IUPACN-[3-(diaminomethylideneamino)propyl]acetamide
SMILESCC(=O)NCCCN=C(N)N
InChIInChI=1S/C6H14N4O/c1-5(11)9-3-2-4-10-6(7)8/h2-4H2,1H3,(H,9,11)(H4,7,8,10)
InChIKeyMBDSLXKXWCIGDX-UHFFFAOYSA-N
MW158.21 g/mol
LogP-1.21
Rot. Bonds4

About N-[3-(diaminomethylideneamino)propyl]acetamide

N-[3-(diaminomethylideneamino)propyl]acetamide (PubChem CID 54063159) has the molecular formula C6H14N4O and a molecular weight of 158.21 g/mol. Its IUPAC name is N-[3-(diaminomethylideneamino)propyl]acetamide.

Molecular Properties

Compound NameN-[3-(diaminomethylideneamino)propyl]acetamide
PubChem CID54063159
Molecular FormulaC6H14N4O
Molecular Weight158.21 g/mol
Exact Mass158.12
IUPAC NameN-[3-(diaminomethylideneamino)propyl]acetamide
SMILESCC(=O)NCCCN=C(N)N
InChIInChI=1S/C6H14N4O/c1-5(11)9-3-2-4-10-6(7)8/h2-4H2,1H3,(H,9,11)(H4,7,8,10)
InChIKeyMBDSLXKXWCIGDX-UHFFFAOYSA-N
XLogP-1.21
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.21
LogP ≤ 5-1.21
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-[3-(diaminomethylideneamino)propyl]acetamide?
The IUPAC name of N-[3-(diaminomethylideneamino)propyl]acetamide (CID 54063159) is N-[3-(diaminomethylideneamino)propyl]acetamide.
What is the SMILES notation for N-[3-(diaminomethylideneamino)propyl]acetamide?
The canonical SMILES for N-[3-(diaminomethylideneamino)propyl]acetamide is CC(=O)NCCCN=C(N)N.
What is the InChIKey of N-[3-(diaminomethylideneamino)propyl]acetamide?
The InChIKey is MBDSLXKXWCIGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N4O/c1-5(11)9-3-2-4-10-6(7)8/h2-4H2,1H3,(H,9,11)(H4,7,8,10).
What are the key properties of N-[3-(diaminomethylideneamino)propyl]acetamide?
N-[3-(diaminomethylideneamino)propyl]acetamide has a molecular weight of 158.21 g/mol, XLogP of -1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diaminomethylideneamino)propyl]acetamide is sourced from PubChem (CID 54063159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).