1-[3-[2-[2-[3-(diaminomethylideneamino)propoxy]ethoxy]ethoxy]propyl]guanidine

C12H28N6O3 — CID 176521203

IUPAC1-[3-[2-[2-[3-(diaminomethylideneamino)propoxy]ethoxy]ethoxy]propyl]guanidine
SMILES[H]/N=C(\N)NCCCOCCOCCOCCCN=C(N)N
InChIInChI=1S/C12H28N6O3/c13-11(14)17-3-1-5-19-7-9-21-10-8-20-6-2-4-18-12(15)16/h1-10H2,(H4,13,14,17)(H4,15,16,18)
InChIKeyDPTJXHOHGVOJHM-UHFFFAOYSA-N
MW304.40 g/mol
LogP-1.43
Rot. Bonds14

About 1-[3-[2-[2-[3-(diaminomethylideneamino)propoxy]ethoxy]ethoxy]propyl]guanidine

1-[3-[2-[2-[3-(diaminomethylideneamino)propoxy]ethoxy]ethoxy]propyl]guanidine (PubChem CID 176521203) has the molecular formula C12H28N6O3 and a molecular weight of 304.40 g/mol. Its IUPAC name is 1-[3-[2-[2-[3-(diaminomethylideneamino)propoxy]ethoxy]ethoxy]propyl]guanidine.

Molecular Properties

Compound Name1-[3-[2-[2-[3-(diaminomethylideneamino)propoxy]ethoxy]ethoxy]propyl]guanidine
PubChem CID176521203
Molecular FormulaC12H28N6O3
Molecular Weight304.40 g/mol
Exact Mass304.22
IUPAC Name1-[3-[2-[2-[3-(diaminomethylideneamino)propoxy]ethoxy]ethoxy]propyl]guanidine
SMILES[H]/N=C(\N)NCCCOCCOCCOCCCN=C(N)N
InChIInChI=1S/C12H28N6O3/c13-11(14)17-3-1-5-19-7-9-21-10-8-20-6-2-4-18-12(15)16/h1-10H2,(H4,13,14,17)(H4,15,16,18)
InChIKeyDPTJXHOHGVOJHM-UHFFFAOYSA-N
XLogP-1.43
TPSA153.99 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 5-1.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 1-[3-[2-[2-[3-(diaminomethylideneamino)propoxy]ethoxy]ethoxy]propyl]guanidine?
The IUPAC name of 1-[3-[2-[2-[3-(diaminomethylideneamino)propoxy]ethoxy]ethoxy]propyl]guanidine (CID 176521203) is 1-[3-[2-[2-[3-(diaminomethylideneamino)propoxy]ethoxy]ethoxy]propyl]guanidine.
What is the SMILES notation for 1-[3-[2-[2-[3-(diaminomethylideneamino)propoxy]ethoxy]ethoxy]propyl]guanidine?
The canonical SMILES for 1-[3-[2-[2-[3-(diaminomethylideneamino)propoxy]ethoxy]ethoxy]propyl]guanidine is [H]/N=C(\N)NCCCOCCOCCOCCCN=C(N)N.
What is the InChIKey of 1-[3-[2-[2-[3-(diaminomethylideneamino)propoxy]ethoxy]ethoxy]propyl]guanidine?
The InChIKey is DPTJXHOHGVOJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N6O3/c13-11(14)17-3-1-5-19-7-9-21-10-8-20-6-2-4-18-12(15)16/h1-10H2,(H4,13,14,17)(H4,15,16,18).
What are the key properties of 1-[3-[2-[2-[3-(diaminomethylideneamino)propoxy]ethoxy]ethoxy]propyl]guanidine?
1-[3-[2-[2-[3-(diaminomethylideneamino)propoxy]ethoxy]ethoxy]propyl]guanidine has a molecular weight of 304.40 g/mol, XLogP of -1.43, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-[3-(diaminomethylideneamino)propoxy]ethoxy]ethoxy]propyl]guanidine is sourced from PubChem (CID 176521203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).