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

C17H29IN4 — CID 111078002

IUPAC2-[(1-benzylpiperidin-2-yl)methyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/CC1CCCCN1Cc1ccccc1.I
InChIInChI=1S/C17H28N4.HI/c1-2-11-19-17(18)20-13-16-10-6-7-12-21(16)14-15-8-4-3-5-9-15;/h3-5,8-9,16H,2,6-7,10-14H2,1H3,(H3,18,19,20);1H
InChIKeyPLZKDYCLJJYUIT-UHFFFAOYSA-N
MW416.35 g/mol
LogP2.97
Rot. Bonds6

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

2-[(1-benzylpiperidin-2-yl)methyl]-1-propylguanidine;hydroiodide (PubChem CID 111078002) has the molecular formula C17H29IN4 and a molecular weight of 416.35 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-2-yl)methyl]-1-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-2-yl)methyl]-1-propylguanidine;hydroiodide
PubChem CID111078002
Molecular FormulaC17H29IN4
Molecular Weight416.35 g/mol
Exact Mass416.14
IUPAC Name2-[(1-benzylpiperidin-2-yl)methyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/CC1CCCCN1Cc1ccccc1.I
InChIInChI=1S/C17H28N4.HI/c1-2-11-19-17(18)20-13-16-10-6-7-12-21(16)14-15-8-4-3-5-9-15;/h3-5,8-9,16H,2,6-7,10-14H2,1H3,(H3,18,19,20);1H
InChIKeyPLZKDYCLJJYUIT-UHFFFAOYSA-N
XLogP2.97
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 52.97
H-Bond Donors ≤ 52
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

2-[(1-benzylpiperidin-2-yl)methyl]-1-butylguanidine;hydroiodide
CID 111077998
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(3-methylbutyl)guanidine
CID 111813552
2-[(1-benzylpiperidin-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111078017
2-[(1-butylpiperidin-2-yl)methyl]-1-propylguanidine;hydroiodide
CID 111086488
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111059152
2-[(1-benzylpiperidin-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111077996
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-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111583369
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine
CID 111985241
1-[2-(3-chlorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111031372
1-[3-[benzyl(methyl)amino]propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111035045

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-2-yl)methyl]-1-propylguanidine;hydroiodide?
The IUPAC name of 2-[(1-benzylpiperidin-2-yl)methyl]-1-propylguanidine;hydroiodide (CID 111078002) is 2-[(1-benzylpiperidin-2-yl)methyl]-1-propylguanidine;hydroiodide.
What is the SMILES notation for 2-[(1-benzylpiperidin-2-yl)methyl]-1-propylguanidine;hydroiodide?
The canonical SMILES for 2-[(1-benzylpiperidin-2-yl)methyl]-1-propylguanidine;hydroiodide is CCCN/C(N)=N/CC1CCCCN1Cc1ccccc1.I.
What is the InChIKey of 2-[(1-benzylpiperidin-2-yl)methyl]-1-propylguanidine;hydroiodide?
The InChIKey is PLZKDYCLJJYUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4.HI/c1-2-11-19-17(18)20-13-16-10-6-7-12-21(16)14-15-8-4-3-5-9-15;/h3-5,8-9,16H,2,6-7,10-14H2,1H3,(H3,18,19,20);1H.
What are the key properties of 2-[(1-benzylpiperidin-2-yl)methyl]-1-propylguanidine;hydroiodide?
2-[(1-benzylpiperidin-2-yl)methyl]-1-propylguanidine;hydroiodide has a molecular weight of 416.35 g/mol, XLogP of 2.97, 6 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-propylguanidine;hydroiodide is sourced from PubChem (CID 111078002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).