1-butan-2-yl-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide

C16H35IN4 — CID 110943787

IUPAC1-butan-2-yl-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCCCCN1CCC(C)CC1.I
InChIInChI=1S/C16H34N4.HI/c1-5-15(3)19-16(17-4)18-10-6-7-11-20-12-8-14(2)9-13-20;/h14-15H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyLYYNDUIUGGWFJE-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.08
Rot. Bonds7

About 1-butan-2-yl-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide

1-butan-2-yl-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 110943787) has the molecular formula C16H35IN4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 1-butan-2-yl-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
PubChem CID110943787
Molecular FormulaC16H35IN4
Molecular Weight410.39 g/mol
Exact Mass410.19
IUPAC Name1-butan-2-yl-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCCCCN1CCC(C)CC1.I
InChIInChI=1S/C16H34N4.HI/c1-5-15(3)19-16(17-4)18-10-6-7-11-20-12-8-14(2)9-13-20;/h14-15H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyLYYNDUIUGGWFJE-UHFFFAOYSA-N
XLogP3.08
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.08
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(1-methoxypropan-2-yl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111237540
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626721
2-methyl-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide
CID 111387677
1-tert-butyl-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 110964961
1-(cyclopropylmethyl)-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111868254
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111387023
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111387024
1-(4-cyclohexylbutan-2-yl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 109482604
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203828
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904654
1-butan-2-yl-3-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methylguanidine
CID 110943590
N-butan-2-yl-4-(4-methylpiperidin-1-yl)butan-1-amine
CID 115709722

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (CID 110943787) is 1-butan-2-yl-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is CCC(C)N/C(=N\C)NCCCCN1CCC(C)CC1.I.
What is the InChIKey of 1-butan-2-yl-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is LYYNDUIUGGWFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4.HI/c1-5-15(3)19-16(17-4)18-10-6-7-11-20-12-8-14(2)9-13-20;/h14-15H,5-13H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-butan-2-yl-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
1-butan-2-yl-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 410.39 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 110943787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).