2-[(1-benzylpiperidin-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

C21H29IN4O — CID 111077996

IUPAC2-[(1-benzylpiperidin-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2CCCCN2Cc2ccccc2)cc1.I
InChIInChI=1S/C21H28N4O.HI/c1-26-20-12-10-18(11-13-20)24-21(22)23-15-19-9-5-6-14-25(19)16-17-7-3-2-4-8-17;/h2-4,7-8,10-13,19H,5-6,9,14-16H2,1H3,(H3,22,23,24);1H
InChIKeyAWHAQTQAWMMTTG-UHFFFAOYSA-N
MW480.39 g/mol
LogP4.09
Rot. Bonds6

About 2-[(1-benzylpiperidin-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

2-[(1-benzylpiperidin-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111077996) has the molecular formula C21H29IN4O and a molecular weight of 480.39 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111077996
Molecular FormulaC21H29IN4O
Molecular Weight480.39 g/mol
Exact Mass480.14
IUPAC Name2-[(1-benzylpiperidin-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2CCCCN2Cc2ccccc2)cc1.I
InChIInChI=1S/C21H28N4O.HI/c1-26-20-12-10-18(11-13-20)24-21(22)23-15-19-9-5-6-14-25(19)16-17-7-3-2-4-8-17;/h2-4,7-8,10-13,19H,5-6,9,14-16H2,1H3,(H3,22,23,24);1H
InChIKeyAWHAQTQAWMMTTG-UHFFFAOYSA-N
XLogP4.09
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethylpiperidin-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111803513
2-[(1-benzylpiperidin-2-yl)methyl]-1-propylguanidine;hydroiodide
CID 111078002
2-[(1-benzylpiperidin-2-yl)methyl]-1-butylguanidine;hydroiodide
CID 111077998
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-phenylguanidine;hydroiodide
CID 110912442
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111813559
1-(4-ethylphenyl)-2-[(1-ethylpiperidin-2-yl)methyl]guanidine
CID 111803478
2-[(1-ethylpiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111803487
2-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1-phenylguanidine
CID 111111458
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(3-methylbutyl)guanidine
CID 111813552
ethyl 4-[[N'-[(1-benzylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111813543
2-[(1-benzylpiperidin-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111078017

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(1-benzylpiperidin-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (CID 111077996) is 2-[(1-benzylpiperidin-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-benzylpiperidin-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(1-benzylpiperidin-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CC2CCCCN2Cc2ccccc2)cc1.I.
What is the InChIKey of 2-[(1-benzylpiperidin-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is AWHAQTQAWMMTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.HI/c1-26-20-12-10-18(11-13-20)24-21(22)23-15-19-9-5-6-14-25(19)16-17-7-3-2-4-8-17;/h2-4,7-8,10-13,19H,5-6,9,14-16H2,1H3,(H3,22,23,24);1H.
What are the key properties of 2-[(1-benzylpiperidin-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
2-[(1-benzylpiperidin-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 480.39 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111077996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).