2-[3-(aminomethylideneamino)propyl]-8-(diaminomethylideneamino)-N-methyl-4-oxooctanamide

C14H28N6O2 — CID 142298326

IUPAC2-[3-(aminomethylideneamino)propyl]-8-(diaminomethylideneamino)-N-methyl-4-oxooctanamide
SMILESCNC(=O)C(CCC/N=C/N)CC(=O)CCCCN=C(N)N
InChIInChI=1S/C14H28N6O2/c1-18-13(22)11(5-4-7-19-10-15)9-12(21)6-2-3-8-20-14(16)17/h10-11H,2-9H2,1H3,(H2,15,19)(H,18,22)(H4,16,17,20)
InChIKeyCFTVXWYQJFRPAW-UHFFFAOYSA-N
MW312.42 g/mol
LogP-0.48
Rot. Bonds12

About 2-[3-(aminomethylideneamino)propyl]-8-(diaminomethylideneamino)-N-methyl-4-oxooctanamide

2-[3-(aminomethylideneamino)propyl]-8-(diaminomethylideneamino)-N-methyl-4-oxooctanamide (PubChem CID 142298326) has the molecular formula C14H28N6O2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 2-[3-(aminomethylideneamino)propyl]-8-(diaminomethylideneamino)-N-methyl-4-oxooctanamide.

Molecular Properties

Compound Name2-[3-(aminomethylideneamino)propyl]-8-(diaminomethylideneamino)-N-methyl-4-oxooctanamide
PubChem CID142298326
Molecular FormulaC14H28N6O2
Molecular Weight312.42 g/mol
Exact Mass312.23
IUPAC Name2-[3-(aminomethylideneamino)propyl]-8-(diaminomethylideneamino)-N-methyl-4-oxooctanamide
SMILESCNC(=O)C(CCC/N=C/N)CC(=O)CCCCN=C(N)N
InChIInChI=1S/C14H28N6O2/c1-18-13(22)11(5-4-7-19-10-15)9-12(21)6-2-3-8-20-14(16)17/h10-11H,2-9H2,1H3,(H2,15,19)(H,18,22)(H4,16,17,20)
InChIKeyCFTVXWYQJFRPAW-UHFFFAOYSA-N
XLogP-0.48
TPSA148.95 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Related Compounds

(2R)-2-[4-(diaminomethylideneamino)butyl]-N-hexyl-4-oxohenicosanamide
CID 160806867
5-(diaminomethylideneamino)-N-methylpentanamide
CID 122591455
2-[4-(methylaminomethyl)-5-oxohexyl]guanidine
CID 89062827
(2R)-2-[(3S)-6-(diaminomethylideneamino)-3-(hexadecanoylamino)-2-oxohexyl]-N-methylpentanediamide
CID 58537295
2-(5-oxoheptyl)guanidine
CID 89070451
5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-methylpentanamide
CID 121419509
N-(8-aminooctyl)-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide
CID 159753811
(2S)-5-(diaminomethylideneamino)-2-[5-(diaminomethylideneamino)pentanoylamino]pentanamide
CID 58616882
2-(6-oxohenicosyl)guanidine
CID 163454706
5-(diaminomethylideneamino)-2-(methylamino)pentanamide
CID 58899050
2-(butanoylamino)-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pentanamide
CID 166987114
5-(diaminomethylideneamino)-2-[2-[5-(diaminomethylideneamino)pentanoylamino]propanoylamino]pentanamide
CID 134322834

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethylideneamino)propyl]-8-(diaminomethylideneamino)-N-methyl-4-oxooctanamide?
The IUPAC name of 2-[3-(aminomethylideneamino)propyl]-8-(diaminomethylideneamino)-N-methyl-4-oxooctanamide (CID 142298326) is 2-[3-(aminomethylideneamino)propyl]-8-(diaminomethylideneamino)-N-methyl-4-oxooctanamide.
What is the SMILES notation for 2-[3-(aminomethylideneamino)propyl]-8-(diaminomethylideneamino)-N-methyl-4-oxooctanamide?
The canonical SMILES for 2-[3-(aminomethylideneamino)propyl]-8-(diaminomethylideneamino)-N-methyl-4-oxooctanamide is CNC(=O)C(CCC/N=C/N)CC(=O)CCCCN=C(N)N.
What is the InChIKey of 2-[3-(aminomethylideneamino)propyl]-8-(diaminomethylideneamino)-N-methyl-4-oxooctanamide?
The InChIKey is CFTVXWYQJFRPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N6O2/c1-18-13(22)11(5-4-7-19-10-15)9-12(21)6-2-3-8-20-14(16)17/h10-11H,2-9H2,1H3,(H2,15,19)(H,18,22)(H4,16,17,20).
What are the key properties of 2-[3-(aminomethylideneamino)propyl]-8-(diaminomethylideneamino)-N-methyl-4-oxooctanamide?
2-[3-(aminomethylideneamino)propyl]-8-(diaminomethylideneamino)-N-methyl-4-oxooctanamide has a molecular weight of 312.42 g/mol, XLogP of -0.48, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethylideneamino)propyl]-8-(diaminomethylideneamino)-N-methyl-4-oxooctanamide is sourced from PubChem (CID 142298326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).