2-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide

C18H30IN3O — CID 111807333

IUPAC2-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
SMILESCOc1cccc(C2(C/N=C(\N)NCC(C)C)CCCC2)c1.I
InChIInChI=1S/C18H29N3O.HI/c1-14(2)12-20-17(19)21-13-18(9-4-5-10-18)15-7-6-8-16(11-15)22-3;/h6-8,11,14H,4-5,9-10,12-13H2,1-3H3,(H3,19,20,21);1H
InChIKeyPRASPNDHFPYMGW-UHFFFAOYSA-N
MW431.36 g/mol
LogP3.69
Rot. Bonds6

About 2-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide

2-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111807333) has the molecular formula C18H30IN3O and a molecular weight of 431.36 g/mol. Its IUPAC name is 2-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111807333
Molecular FormulaC18H30IN3O
Molecular Weight431.36 g/mol
Exact Mass431.14
IUPAC Name2-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
SMILESCOc1cccc(C2(C/N=C(\N)NCC(C)C)CCCC2)c1.I
InChIInChI=1S/C18H29N3O.HI/c1-14(2)12-20-17(19)21-13-18(9-4-5-10-18)15-7-6-8-16(11-15)22-3;/h6-8,11,14H,4-5,9-10,12-13H2,1-3H3,(H3,19,20,21);1H
InChIKeyPRASPNDHFPYMGW-UHFFFAOYSA-N
XLogP3.69
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 53.69
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

1-(cyclobutylmethyl)-2-[[1-(3-methoxyphenyl)cyclopentyl]methyl]guanidine
CID 111807364
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-(2-methylpropyl)guanidine
CID 111812092
1-cyclopropyl-2-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-1-methylguanidine;hydroiodide
CID 110031168
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine
CID 111037658
N'-[[1-(3-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111807341
2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111068051
2-[[1-(3-fluorophenyl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110926714
2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111081100
2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 119148133
2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1-propylguanidine
CID 111081352
N-[[4-(3-methoxyphenyl)oxan-4-yl]methyl]-2-methylpropan-1-amine
CID 62595549
1-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 111109756

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide (CID 111807333) is 2-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide is COc1cccc(C2(C/N=C(\N)NCC(C)C)CCCC2)c1.I.
What is the InChIKey of 2-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is PRASPNDHFPYMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O.HI/c1-14(2)12-20-17(19)21-13-18(9-4-5-10-18)15-7-6-8-16(11-15)22-3;/h6-8,11,14H,4-5,9-10,12-13H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 2-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
2-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 431.36 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111807333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).