1-ethyl-3-(3-methylbutan-2-yl)-2-pentylguanidine;hydroiodide

C13H30IN3 — CID 111001608

IUPAC1-ethyl-3-(3-methylbutan-2-yl)-2-pentylguanidine;hydroiodide
SMILESCCCCC/N=C(\NCC)NC(C)C(C)C.I
InChIInChI=1S/C13H29N3.HI/c1-6-8-9-10-15-13(14-7-2)16-12(5)11(3)4;/h11-12H,6-10H2,1-5H3,(H2,14,15,16);1H
InChIKeyFTVPBBHFCBTBCO-UHFFFAOYSA-N
MW355.31 g/mol
LogP3.39
Rot. Bonds7

About 1-ethyl-3-(3-methylbutan-2-yl)-2-pentylguanidine;hydroiodide

1-ethyl-3-(3-methylbutan-2-yl)-2-pentylguanidine;hydroiodide (PubChem CID 111001608) has the molecular formula C13H30IN3 and a molecular weight of 355.31 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylbutan-2-yl)-2-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methylbutan-2-yl)-2-pentylguanidine;hydroiodide
PubChem CID111001608
Molecular FormulaC13H30IN3
Molecular Weight355.31 g/mol
Exact Mass355.15
IUPAC Name1-ethyl-3-(3-methylbutan-2-yl)-2-pentylguanidine;hydroiodide
SMILESCCCCC/N=C(\NCC)NC(C)C(C)C.I
InChIInChI=1S/C13H29N3.HI/c1-6-8-9-10-15-13(14-7-2)16-12(5)11(3)4;/h11-12H,6-10H2,1-5H3,(H2,14,15,16);1H
InChIKeyFTVPBBHFCBTBCO-UHFFFAOYSA-N
XLogP3.39
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxybutyl)-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000938
1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide
CID 111235092
1-ethyl-3-(3-methylbutan-2-yl)-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111001808
1-ethyl-3-(3-methylbutan-2-yl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111002120
1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111001310
N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111002228
1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111195219
N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111130141
1-ethyl-3-heptan-2-yl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111195091
1-ethyl-3-(3-methylbutan-2-yl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111001500
N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111001078
1-ethyl-3-(3-methylbutan-2-yl)-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111002951

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylbutan-2-yl)-2-pentylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methylbutan-2-yl)-2-pentylguanidine;hydroiodide (CID 111001608) is 1-ethyl-3-(3-methylbutan-2-yl)-2-pentylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methylbutan-2-yl)-2-pentylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methylbutan-2-yl)-2-pentylguanidine;hydroiodide is CCCCC/N=C(\NCC)NC(C)C(C)C.I.
What is the InChIKey of 1-ethyl-3-(3-methylbutan-2-yl)-2-pentylguanidine;hydroiodide?
The InChIKey is FTVPBBHFCBTBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3.HI/c1-6-8-9-10-15-13(14-7-2)16-12(5)11(3)4;/h11-12H,6-10H2,1-5H3,(H2,14,15,16);1H.
What are the key properties of 1-ethyl-3-(3-methylbutan-2-yl)-2-pentylguanidine;hydroiodide?
1-ethyl-3-(3-methylbutan-2-yl)-2-pentylguanidine;hydroiodide has a molecular weight of 355.31 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylbutan-2-yl)-2-pentylguanidine;hydroiodide is sourced from PubChem (CID 111001608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).