3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-propylguanidine

C15H25N5 — CID 22769649

IUPAC3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-propylguanidine
SMILES[H]/N=C(\N=C(N)N)N(CCC)c1c(CC)cccc1CC
InChIInChI=1S/C15H25N5/c1-4-10-20(15(18)19-14(16)17)13-11(5-2)8-7-9-12(13)6-3/h7-9H,4-6,10H2,1-3H3,(H5,16,17,18,19)
InChIKeyAHKLQZORVULMEV-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.24
Rot. Bonds5

About 3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-propylguanidine

3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-propylguanidine (PubChem CID 22769649) has the molecular formula C15H25N5 and a molecular weight of 275.40 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-propylguanidine.

Molecular Properties

Compound Name3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-propylguanidine
PubChem CID22769649
Molecular FormulaC15H25N5
Molecular Weight275.40 g/mol
Exact Mass275.21
IUPAC Name3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-propylguanidine
SMILES[H]/N=C(\N=C(N)N)N(CCC)c1c(CC)cccc1CC
InChIInChI=1S/C15H25N5/c1-4-10-20(15(18)19-14(16)17)13-11(5-2)8-7-9-12(13)6-3/h7-9H,4-6,10H2,1-3H3,(H5,16,17,18,19)
InChIKeyAHKLQZORVULMEV-UHFFFAOYSA-N
XLogP2.24
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-propylguanidine?
The IUPAC name of 3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-propylguanidine (CID 22769649) is 3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-propylguanidine.
What is the SMILES notation for 3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-propylguanidine?
The canonical SMILES for 3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-propylguanidine is [H]/N=C(\N=C(N)N)N(CCC)c1c(CC)cccc1CC.
What is the InChIKey of 3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-propylguanidine?
The InChIKey is AHKLQZORVULMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5/c1-4-10-20(15(18)19-14(16)17)13-11(5-2)8-7-9-12(13)6-3/h7-9H,4-6,10H2,1-3H3,(H5,16,17,18,19).
What are the key properties of 3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-propylguanidine?
3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-propylguanidine has a molecular weight of 275.40 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-propylguanidine is sourced from PubChem (CID 22769649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).