2-[[3-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-yl)butylidene]amino]guanidine;dihydrochloride

C13H20Cl2N6 — CID 140524439

IUPAC2-[[3-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-yl)butylidene]amino]guanidine;dihydrochloride
SMILESCC(C)CC(=NN=C(N)N)c1cc2ccncc2[nH]1.Cl.Cl
InChIInChI=1S/C13H18N6.2ClH/c1-8(2)5-11(18-19-13(14)15)10-6-9-3-4-16-7-12(9)17-10;;/h3-4,6-8,17H,5H2,1-2H3,(H4,14,15,19);2*1H
InChIKeyYCCQQQFKCOGESV-UHFFFAOYSA-N
MW331.25 g/mol
LogP2.43
Rot. Bonds4

About 2-[[3-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-yl)butylidene]amino]guanidine;dihydrochloride

2-[[3-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-yl)butylidene]amino]guanidine;dihydrochloride (PubChem CID 140524439) has the molecular formula C13H20Cl2N6 and a molecular weight of 331.25 g/mol. Its IUPAC name is 2-[[3-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-yl)butylidene]amino]guanidine;dihydrochloride.

Molecular Properties

Compound Name2-[[3-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-yl)butylidene]amino]guanidine;dihydrochloride
PubChem CID140524439
Molecular FormulaC13H20Cl2N6
Molecular Weight331.25 g/mol
Exact Mass330.11
IUPAC Name2-[[3-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-yl)butylidene]amino]guanidine;dihydrochloride
SMILESCC(C)CC(=NN=C(N)N)c1cc2ccncc2[nH]1.Cl.Cl
InChIInChI=1S/C13H18N6.2ClH/c1-8(2)5-11(18-19-13(14)15)10-6-9-3-4-16-7-12(9)17-10;;/h3-4,6-8,17H,5H2,1-2H3,(H4,14,15,19);2*1H
InChIKeyYCCQQQFKCOGESV-UHFFFAOYSA-N
XLogP2.43
TPSA105.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[3-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-yl)butylidene]amino]guanidine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-yl)butylidene]amino]guanidine;dihydrochloride?
The IUPAC name of 2-[[3-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-yl)butylidene]amino]guanidine;dihydrochloride (CID 140524439) is 2-[[3-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-yl)butylidene]amino]guanidine;dihydrochloride.
What is the SMILES notation for 2-[[3-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-yl)butylidene]amino]guanidine;dihydrochloride?
The canonical SMILES for 2-[[3-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-yl)butylidene]amino]guanidine;dihydrochloride is CC(C)CC(=NN=C(N)N)c1cc2ccncc2[nH]1.Cl.Cl.
What is the InChIKey of 2-[[3-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-yl)butylidene]amino]guanidine;dihydrochloride?
The InChIKey is YCCQQQFKCOGESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6.2ClH/c1-8(2)5-11(18-19-13(14)15)10-6-9-3-4-16-7-12(9)17-10;;/h3-4,6-8,17H,5H2,1-2H3,(H4,14,15,19);2*1H.
What are the key properties of 2-[[3-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-yl)butylidene]amino]guanidine;dihydrochloride?
2-[[3-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-yl)butylidene]amino]guanidine;dihydrochloride has a molecular weight of 331.25 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-yl)butylidene]amino]guanidine;dihydrochloride is sourced from PubChem (CID 140524439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).