2-[4-(4-benzylpiperidin-1-yl)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide

C21H37IN4 — CID 111807955

IUPAC2-[4-(4-benzylpiperidin-1-yl)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCN(C)C(=NCCCCN1CCC(Cc2ccccc2)CC1)N(C)C.I
InChIInChI=1S/C21H36N4.HI/c1-23(2)21(24(3)4)22-14-8-9-15-25-16-12-20(13-17-25)18-19-10-6-5-7-11-19;/h5-7,10-11,20H,8-9,12-18H2,1-4H3;1H
InChIKeyNEEZAKQPJFJEPE-UHFFFAOYSA-N
MW472.46 g/mol
LogP3.82
Rot. Bonds7

About 2-[4-(4-benzylpiperidin-1-yl)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide

2-[4-(4-benzylpiperidin-1-yl)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide (PubChem CID 111807955) has the molecular formula C21H37IN4 and a molecular weight of 472.46 g/mol. Its IUPAC name is 2-[4-(4-benzylpiperidin-1-yl)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(4-benzylpiperidin-1-yl)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide
PubChem CID111807955
Molecular FormulaC21H37IN4
Molecular Weight472.46 g/mol
Exact Mass472.21
IUPAC Name2-[4-(4-benzylpiperidin-1-yl)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCN(C)C(=NCCCCN1CCC(Cc2ccccc2)CC1)N(C)C.I
InChIInChI=1S/C21H36N4.HI/c1-23(2)21(24(3)4)22-14-8-9-15-25-16-12-20(13-17-25)18-19-10-6-5-7-11-19;/h5-7,10-11,20H,8-9,12-18H2,1-4H3;1H
InChIKeyNEEZAKQPJFJEPE-UHFFFAOYSA-N
XLogP3.82
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 53.82
H-Bond Donors ≤ 50
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-[3-(4-benzylpiperazin-1-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111059138
N'-[4-(4-benzylpiperidin-1-yl)butyl]morpholine-4-carboximidamide;hydroiodide
CID 111807931
2-[4-(4-benzylpiperidin-1-yl)butyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111807935
5-(4-benzylpiperidin-1-yl)-N'-hydroxypentanimidamide
CID 76905947
4-benzyl-1-(4-methylpentyl)piperidine
CID 155778719
1,1,3,3-tetramethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 100673310
methyl 3-(4-benzylpiperidin-1-yl)propanoate
CID 43091070
4-benzyl-N-ethyl-N'-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111152641
3-[4-(4-benzylpiperidin-1-yl)butylcarbamoyl-methylamino]propanoic acid
CID 122001518
3-benzyl-1-octylpyrrolidine
CID 58576677
3-[4-(4-benzylpiperidin-1-yl)butyl]phenol
CID 57143217
5-(4-benzylpiperidin-1-yl)pentanehydrazide
CID 18621443

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylpiperidin-1-yl)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The IUPAC name of 2-[4-(4-benzylpiperidin-1-yl)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide (CID 111807955) is 2-[4-(4-benzylpiperidin-1-yl)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide.
What is the SMILES notation for 2-[4-(4-benzylpiperidin-1-yl)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The canonical SMILES for 2-[4-(4-benzylpiperidin-1-yl)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide is CN(C)C(=NCCCCN1CCC(Cc2ccccc2)CC1)N(C)C.I.
What is the InChIKey of 2-[4-(4-benzylpiperidin-1-yl)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The InChIKey is NEEZAKQPJFJEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4.HI/c1-23(2)21(24(3)4)22-14-8-9-15-25-16-12-20(13-17-25)18-19-10-6-5-7-11-19;/h5-7,10-11,20H,8-9,12-18H2,1-4H3;1H.
What are the key properties of 2-[4-(4-benzylpiperidin-1-yl)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
2-[4-(4-benzylpiperidin-1-yl)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide has a molecular weight of 472.46 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzylpiperidin-1-yl)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide is sourced from PubChem (CID 111807955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).