1-[3-[4-(diaminomethylideneamino)butylamino]propyl]guanidine

C9H23N7 — CID 176520225

IUPAC1-[3-[4-(diaminomethylideneamino)butylamino]propyl]guanidine
SMILES[H]/N=C(\N)NCCCNCCCCN=C(N)N
InChIInChI=1S/C9H23N7/c10-8(11)15-6-2-1-4-14-5-3-7-16-9(12)13/h14H,1-7H2,(H4,10,11,15)(H4,12,13,16)
InChIKeyKESWKVCUKVUPPR-UHFFFAOYSA-N
MW229.33 g/mol
LogP-1.50
Rot. Bonds9

About 1-[3-[4-(diaminomethylideneamino)butylamino]propyl]guanidine

1-[3-[4-(diaminomethylideneamino)butylamino]propyl]guanidine (PubChem CID 176520225) has the molecular formula C9H23N7 and a molecular weight of 229.33 g/mol. Its IUPAC name is 1-[3-[4-(diaminomethylideneamino)butylamino]propyl]guanidine.

Molecular Properties

Compound Name1-[3-[4-(diaminomethylideneamino)butylamino]propyl]guanidine
PubChem CID176520225
Molecular FormulaC9H23N7
Molecular Weight229.33 g/mol
Exact Mass229.20
IUPAC Name1-[3-[4-(diaminomethylideneamino)butylamino]propyl]guanidine
SMILES[H]/N=C(\N)NCCCNCCCCN=C(N)N
InChIInChI=1S/C9H23N7/c10-8(11)15-6-2-1-4-14-5-3-7-16-9(12)13/h14H,1-7H2,(H4,10,11,15)(H4,12,13,16)
InChIKeyKESWKVCUKVUPPR-UHFFFAOYSA-N
XLogP-1.50
TPSA138.33 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500229.33
LogP ≤ 5-1.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

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

1-Butyl-3-(diaminomethylidene)guanidine
CID 176521725
Etoformin
CID 170347
N-(4-carbamimidamidobutyl)guanidine
CID 176519214
1-(4-((3-Aminopropyl)amino)butyl)guanidine
CID 541551
N,N''-Dibutylguanidine
CID 14771682
1-[3-[3-[3-[(N,N'-dimethylcarbamimidoyl)amino]propylamino]propylamino]propyl]-2,3-dimethylguanidine
CID 16047167
N-(4-Aminobutyl)-N'-methylguanidine
CID 196509
Etoformin Hydrochloride
CID 170346
N-(3-((4-((Aminoiminomethyl)amino)butyl)amino)propyl)guanidine
CID 159662
N,N'-Dibutyltriimidodicarbonic diamide--hydrogen chloride (1/1)
CID 9570960
N(1)-aminopropylagmatine(3+)
CID 54758668
Biguanide, 1,1-dibutyl-, monohydrochloride
CID 9570959

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(diaminomethylideneamino)butylamino]propyl]guanidine?
The IUPAC name of 1-[3-[4-(diaminomethylideneamino)butylamino]propyl]guanidine (CID 176520225) is 1-[3-[4-(diaminomethylideneamino)butylamino]propyl]guanidine.
What is the SMILES notation for 1-[3-[4-(diaminomethylideneamino)butylamino]propyl]guanidine?
The canonical SMILES for 1-[3-[4-(diaminomethylideneamino)butylamino]propyl]guanidine is [H]/N=C(\N)NCCCNCCCCN=C(N)N.
What is the InChIKey of 1-[3-[4-(diaminomethylideneamino)butylamino]propyl]guanidine?
The InChIKey is KESWKVCUKVUPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H23N7/c10-8(11)15-6-2-1-4-14-5-3-7-16-9(12)13/h14H,1-7H2,(H4,10,11,15)(H4,12,13,16).
What are the key properties of 1-[3-[4-(diaminomethylideneamino)butylamino]propyl]guanidine?
1-[3-[4-(diaminomethylideneamino)butylamino]propyl]guanidine has a molecular weight of 229.33 g/mol, XLogP of -1.50, 9 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(diaminomethylideneamino)butylamino]propyl]guanidine is sourced from PubChem (CID 176520225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).