2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

C17H29IN4O — CID 110033256

IUPAC2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2(CN(C)C)CCCC2)cc1.I
InChIInChI=1S/C17H28N4O.HI/c1-21(2)13-17(10-4-5-11-17)12-19-16(18)20-14-6-8-15(22-3)9-7-14;/h6-9H,4-5,10-13H2,1-3H3,(H3,18,19,20);1H
InChIKeyKROAEYNXPGQRLB-UHFFFAOYSA-N
MW432.35 g/mol
LogP3.16
Rot. Bonds6

About 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 110033256) has the molecular formula C17H29IN4O and a molecular weight of 432.35 g/mol. Its IUPAC name is 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
PubChem CID110033256
Molecular FormulaC17H29IN4O
Molecular Weight432.35 g/mol
Exact Mass432.14
IUPAC Name2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2(CN(C)C)CCCC2)cc1.I
InChIInChI=1S/C17H28N4O.HI/c1-21(2)13-17(10-4-5-11-17)12-19-16(18)20-14-6-8-15(22-3)9-7-14;/h6-9H,4-5,10-13H2,1-3H3,(H3,18,19,20);1H
InChIKeyKROAEYNXPGQRLB-UHFFFAOYSA-N
XLogP3.16
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 53.16
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-[(dimethylamino)methyl]cyclopentyl]methyl]-1-phenylguanidine;hydroiodide
CID 110033010
1-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111812062
2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 110033238
1-(4-methoxyphenyl)-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine
CID 111818134
4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]oxane-4-carboxamide
CID 119119363
2-[(1-ethylcyclobutyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111969293
1-(3,4-dimethoxyphenyl)-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine
CID 111081360
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111034023
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111027269
2-[(1-ethylcyclobutyl)methyl]-1-(4-methylphenyl)guanidine
CID 111969294
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
1-(4-methoxyphenyl)-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096559

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (CID 110033256) is 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CC2(CN(C)C)CCCC2)cc1.I.
What is the InChIKey of 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is KROAEYNXPGQRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.HI/c1-21(2)13-17(10-4-5-11-17)12-19-16(18)20-14-6-8-15(22-3)9-7-14;/h6-9H,4-5,10-13H2,1-3H3,(H3,18,19,20);1H.
What are the key properties of 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 432.35 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 110033256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).