1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine

C13H27N3O — CID 111151016

IUPAC1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCCCOCC1CC1
InChIInChI=1S/C13H27N3O/c1-3-4-8-15-13(14-2)16-9-5-10-17-11-12-6-7-12/h12H,3-11H2,1-2H3,(H2,14,15,16)
InChIKeyHCKRKWAABZAFFS-UHFFFAOYSA-N
MW241.38 g/mol
LogP1.77
Rot. Bonds9

About 1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine

1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine (PubChem CID 111151016) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
PubChem CID111151016
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCCCOCC1CC1
InChIInChI=1S/C13H27N3O/c1-3-4-8-15-13(14-2)16-9-5-10-17-11-12-6-7-12/h12H,3-11H2,1-2H3,(H2,14,15,16)
InChIKeyHCKRKWAABZAFFS-UHFFFAOYSA-N
XLogP1.77
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-methylguanidine
CID 84584168
1-[2-(cyclopropylmethoxy)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111763261
1-[3-(cyclopropylmethoxy)propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111391352
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(dipropylamino)propyl]-2-methylguanidine;hydroiodide
CID 111391574
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111392715
1-(2-butoxyethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644024
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111786797
1-[3-(cyclopropylmethoxy)propyl]-3-[4-(diethylamino)butyl]-2-methylguanidine
CID 111391801
3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111392238
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 111392351
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002553
1-[2-(cyclopropylmethoxy)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111768537

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine (CID 111151016) is 1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine is CCCCN/C(=N\C)NCCCOCC1CC1.
What is the InChIKey of 1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine?
The InChIKey is HCKRKWAABZAFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-3-4-8-15-13(14-2)16-9-5-10-17-11-12-6-7-12/h12H,3-11H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine?
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine has a molecular weight of 241.38 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111151016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).