1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C16H30IN5 — CID 111194185

IUPAC1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCC(C)N(C)CCN/C(=N\C)NCCc1ccccn1.I
InChIInChI=1S/C16H29N5.HI/c1-5-14(2)21(4)13-12-20-16(17-3)19-11-9-15-8-6-7-10-18-15;/h6-8,10,14H,5,9,11-13H2,1-4H3,(H2,17,19,20);1H
InChIKeyBYQIUYUPFOJSTR-UHFFFAOYSA-N
MW419.36 g/mol
LogP2.14
Rot. Bonds8

About 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111194185) has the molecular formula C16H30IN5 and a molecular weight of 419.36 g/mol. Its IUPAC name is 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111194185
Molecular FormulaC16H30IN5
Molecular Weight419.36 g/mol
Exact Mass419.15
IUPAC Name1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCC(C)N(C)CCN/C(=N\C)NCCc1ccccn1.I
InChIInChI=1S/C16H29N5.HI/c1-5-14(2)21(4)13-12-20-16(17-3)19-11-9-15-8-6-7-10-18-15;/h6-8,10,14H,5,9,11-13H2,1-4H3,(H2,17,19,20);1H
InChIKeyBYQIUYUPFOJSTR-UHFFFAOYSA-N
XLogP2.14
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 52.14
H-Bond Donors ≤ 52
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194186
1-[2-(diethylamino)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191845
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193796
1-butan-2-yl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 75534590
1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111782062
2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192223
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111719596
1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194627
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199961
2,2-dimethyl-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111193761
2-methyl-1-(3-phenylbutyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111193666
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340175

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111194185) is 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is CCC(C)N(C)CCN/C(=N\C)NCCc1ccccn1.I.
What is the InChIKey of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is BYQIUYUPFOJSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5.HI/c1-5-14(2)21(4)13-12-20-16(17-3)19-11-9-15-8-6-7-10-18-15;/h6-8,10,14H,5,9,11-13H2,1-4H3,(H2,17,19,20);1H.
What are the key properties of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 419.36 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111194185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).