3-butan-2-yl-1-butyl-2-[2-(furan-2-yl)ethyl]-1-methylguanidine;hydroiodide

C16H30IN3O — CID 110053337

IUPAC3-butan-2-yl-1-butyl-2-[2-(furan-2-yl)ethyl]-1-methylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N\CCc1ccco1)NC(C)CC.I
InChIInChI=1S/C16H29N3O.HI/c1-5-7-12-19(4)16(18-14(3)6-2)17-11-10-15-9-8-13-20-15;/h8-9,13-14H,5-7,10-12H2,1-4H3,(H,17,18);1H
InChIKeyTYKDDYWPUUOKKV-UHFFFAOYSA-N
MW407.34 g/mol
LogP3.92
Rot. Bonds8

About 3-butan-2-yl-1-butyl-2-[2-(furan-2-yl)ethyl]-1-methylguanidine;hydroiodide

3-butan-2-yl-1-butyl-2-[2-(furan-2-yl)ethyl]-1-methylguanidine;hydroiodide (PubChem CID 110053337) has the molecular formula C16H30IN3O and a molecular weight of 407.34 g/mol. Its IUPAC name is 3-butan-2-yl-1-butyl-2-[2-(furan-2-yl)ethyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name3-butan-2-yl-1-butyl-2-[2-(furan-2-yl)ethyl]-1-methylguanidine;hydroiodide
PubChem CID110053337
Molecular FormulaC16H30IN3O
Molecular Weight407.34 g/mol
Exact Mass407.14
IUPAC Name3-butan-2-yl-1-butyl-2-[2-(furan-2-yl)ethyl]-1-methylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N\CCc1ccco1)NC(C)CC.I
InChIInChI=1S/C16H29N3O.HI/c1-5-7-12-19(4)16(18-14(3)6-2)17-11-10-15-9-8-13-20-15;/h8-9,13-14H,5-7,10-12H2,1-4H3,(H,17,18);1H
InChIKeyTYKDDYWPUUOKKV-UHFFFAOYSA-N
XLogP3.92
TPSA40.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-cyclopentyl-2-[2-(furan-2-yl)ethyl]-1-methylguanidine
CID 110053348
1-butyl-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)guanidine
CID 110053342
1-butan-2-yl-3-tert-butyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111493847
1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136921688
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide
CID 111195063
1-butyl-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111159408
1-butyl-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 111159409
N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-3-methylpiperidine-1-carboximidamide
CID 110053296
1-butan-2-yl-3-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110061075
N-[2-[[N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111842235
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111841887
1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111841829

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-butyl-2-[2-(furan-2-yl)ethyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 3-butan-2-yl-1-butyl-2-[2-(furan-2-yl)ethyl]-1-methylguanidine;hydroiodide (CID 110053337) is 3-butan-2-yl-1-butyl-2-[2-(furan-2-yl)ethyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 3-butan-2-yl-1-butyl-2-[2-(furan-2-yl)ethyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 3-butan-2-yl-1-butyl-2-[2-(furan-2-yl)ethyl]-1-methylguanidine;hydroiodide is CCCCN(C)/C(=N\CCc1ccco1)NC(C)CC.I.
What is the InChIKey of 3-butan-2-yl-1-butyl-2-[2-(furan-2-yl)ethyl]-1-methylguanidine;hydroiodide?
The InChIKey is TYKDDYWPUUOKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O.HI/c1-5-7-12-19(4)16(18-14(3)6-2)17-11-10-15-9-8-13-20-15;/h8-9,13-14H,5-7,10-12H2,1-4H3,(H,17,18);1H.
What are the key properties of 3-butan-2-yl-1-butyl-2-[2-(furan-2-yl)ethyl]-1-methylguanidine;hydroiodide?
3-butan-2-yl-1-butyl-2-[2-(furan-2-yl)ethyl]-1-methylguanidine;hydroiodide has a molecular weight of 407.34 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-butyl-2-[2-(furan-2-yl)ethyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 110053337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).