2-[(1-benzylpiperidin-2-yl)methyl]-1-butylguanidine;hydroiodide

C18H31IN4 — CID 111077998

IUPAC2-[(1-benzylpiperidin-2-yl)methyl]-1-butylguanidine;hydroiodide
SMILESCCCCN/C(N)=N/CC1CCCCN1Cc1ccccc1.I
InChIInChI=1S/C18H30N4.HI/c1-2-3-12-20-18(19)21-14-17-11-7-8-13-22(17)15-16-9-5-4-6-10-16;/h4-6,9-10,17H,2-3,7-8,11-15H2,1H3,(H3,19,20,21);1H
InChIKeyVSWVWMAKZXZCPW-UHFFFAOYSA-N
MW430.38 g/mol
LogP3.36
Rot. Bonds7

About 2-[(1-benzylpiperidin-2-yl)methyl]-1-butylguanidine;hydroiodide

2-[(1-benzylpiperidin-2-yl)methyl]-1-butylguanidine;hydroiodide (PubChem CID 111077998) has the molecular formula C18H31IN4 and a molecular weight of 430.38 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-2-yl)methyl]-1-butylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-2-yl)methyl]-1-butylguanidine;hydroiodide
PubChem CID111077998
Molecular FormulaC18H31IN4
Molecular Weight430.38 g/mol
Exact Mass430.16
IUPAC Name2-[(1-benzylpiperidin-2-yl)methyl]-1-butylguanidine;hydroiodide
SMILESCCCCN/C(N)=N/CC1CCCCN1Cc1ccccc1.I
InChIInChI=1S/C18H30N4.HI/c1-2-3-12-20-18(19)21-14-17-11-7-8-13-22(17)15-16-9-5-4-6-10-16;/h4-6,9-10,17H,2-3,7-8,11-15H2,1H3,(H3,19,20,21);1H
InChIKeyVSWVWMAKZXZCPW-UHFFFAOYSA-N
XLogP3.36
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 53.36
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

2-[(1-benzylpiperidin-2-yl)methyl]-1-propylguanidine;hydroiodide
CID 111078002
2-[(1-benzylpiperidin-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111078017
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(3-methylbutyl)guanidine
CID 111813552
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111059152
2-[(1-butylpiperidin-2-yl)methyl]-1-propylguanidine;hydroiodide
CID 111086488
2-[(1-benzylpiperidin-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111077996
1-[3-[benzyl(methyl)amino]propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111035045
(2S)-1-benzyl-N-butylpyrrolidine-2-carboxamide
CID 131848769
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-hydroxyphenyl)propyl]guanidine;hydroiodide
CID 111816065
2-[(1-benzylpiperidin-2-yl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190469
ethyl 4-[[N'-[(1-benzylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111813543
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine
CID 111985241

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-2-yl)methyl]-1-butylguanidine;hydroiodide?
The IUPAC name of 2-[(1-benzylpiperidin-2-yl)methyl]-1-butylguanidine;hydroiodide (CID 111077998) is 2-[(1-benzylpiperidin-2-yl)methyl]-1-butylguanidine;hydroiodide.
What is the SMILES notation for 2-[(1-benzylpiperidin-2-yl)methyl]-1-butylguanidine;hydroiodide?
The canonical SMILES for 2-[(1-benzylpiperidin-2-yl)methyl]-1-butylguanidine;hydroiodide is CCCCN/C(N)=N/CC1CCCCN1Cc1ccccc1.I.
What is the InChIKey of 2-[(1-benzylpiperidin-2-yl)methyl]-1-butylguanidine;hydroiodide?
The InChIKey is VSWVWMAKZXZCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4.HI/c1-2-3-12-20-18(19)21-14-17-11-7-8-13-22(17)15-16-9-5-4-6-10-16;/h4-6,9-10,17H,2-3,7-8,11-15H2,1H3,(H3,19,20,21);1H.
What are the key properties of 2-[(1-benzylpiperidin-2-yl)methyl]-1-butylguanidine;hydroiodide?
2-[(1-benzylpiperidin-2-yl)methyl]-1-butylguanidine;hydroiodide has a molecular weight of 430.38 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-2-yl)methyl]-1-butylguanidine;hydroiodide is sourced from PubChem (CID 111077998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).