2-[4-(4-benzylpiperidin-1-yl)butyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

C21H37IN4O — CID 111807935

IUPAC2-[4-(4-benzylpiperidin-1-yl)butyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCCCN1CCC(Cc2ccccc2)CC1.I
InChIInChI=1S/C21H36N4O.HI/c1-18(17-26-2)24-21(22)23-12-6-7-13-25-14-10-20(11-15-25)16-19-8-4-3-5-9-19;/h3-5,8-9,18,20H,6-7,10-17H2,1-2H3,(H3,22,23,24);1H
InChIKeySDYYSSNKYRYRCF-UHFFFAOYSA-N
MW488.46 g/mol
LogP3.28
Rot. Bonds10

About 2-[4-(4-benzylpiperidin-1-yl)butyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-[4-(4-benzylpiperidin-1-yl)butyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111807935) has the molecular formula C21H37IN4O and a molecular weight of 488.46 g/mol. Its IUPAC name is 2-[4-(4-benzylpiperidin-1-yl)butyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(4-benzylpiperidin-1-yl)butyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111807935
Molecular FormulaC21H37IN4O
Molecular Weight488.46 g/mol
Exact Mass488.20
IUPAC Name2-[4-(4-benzylpiperidin-1-yl)butyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCCCN1CCC(Cc2ccccc2)CC1.I
InChIInChI=1S/C21H36N4O.HI/c1-18(17-26-2)24-21(22)23-12-6-7-13-25-14-10-20(11-15-25)16-19-8-4-3-5-9-19;/h3-5,8-9,18,20H,6-7,10-17H2,1-2H3,(H3,22,23,24);1H
InChIKeySDYYSSNKYRYRCF-UHFFFAOYSA-N
XLogP3.28
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111062348
2-[4-(4-benzylpiperidin-1-yl)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111807955
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236226
1-(1-methoxypropan-2-yl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111077574
1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111822494
N'-[4-(4-benzylpiperidin-1-yl)butyl]morpholine-4-carboximidamide;hydroiodide
CID 111807931
1-(1-methoxypropan-2-yl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111058946
2-(3-cyclopentylpropyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111062793
1-[4-[[amino-(butan-2-ylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 110927221
1-(1-methoxypropan-2-yl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081836
4-benzyl-1-(4-methylpentyl)piperidine
CID 155778719
5-(4-benzylpiperidin-1-yl)-N'-hydroxypentanimidamide
CID 76905947

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylpiperidin-1-yl)butyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[4-(4-benzylpiperidin-1-yl)butyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111807935) is 2-[4-(4-benzylpiperidin-1-yl)butyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[4-(4-benzylpiperidin-1-yl)butyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[4-(4-benzylpiperidin-1-yl)butyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is COCC(C)N/C(N)=N/CCCCN1CCC(Cc2ccccc2)CC1.I.
What is the InChIKey of 2-[4-(4-benzylpiperidin-1-yl)butyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is SDYYSSNKYRYRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O.HI/c1-18(17-26-2)24-21(22)23-12-6-7-13-25-14-10-20(11-15-25)16-19-8-4-3-5-9-19;/h3-5,8-9,18,20H,6-7,10-17H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 2-[4-(4-benzylpiperidin-1-yl)butyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-[4-(4-benzylpiperidin-1-yl)butyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 488.46 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzylpiperidin-1-yl)butyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111807935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).