1-cyclopropyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylguanidine;hydroiodide

C18H29IN4O — CID 110029451

IUPAC1-cyclopropyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylguanidine;hydroiodide
SMILESCOc1ccc(C(C/N=C(\N)N(C)C2CC2)N2CCCC2)cc1.I
InChIInChI=1S/C18H28N4O.HI/c1-21(15-7-8-15)18(19)20-13-17(22-11-3-4-12-22)14-5-9-16(23-2)10-6-14;/h5-6,9-10,15,17H,3-4,7-8,11-13H2,1-2H3,(H2,19,20);1H
InChIKeyWSVHMAAGRZPHSK-UHFFFAOYSA-N
MW444.36 g/mol
LogP2.86
Rot. Bonds6

About 1-cyclopropyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylguanidine;hydroiodide

1-cyclopropyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylguanidine;hydroiodide (PubChem CID 110029451) has the molecular formula C18H29IN4O and a molecular weight of 444.36 g/mol. Its IUPAC name is 1-cyclopropyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylguanidine;hydroiodide
PubChem CID110029451
Molecular FormulaC18H29IN4O
Molecular Weight444.36 g/mol
Exact Mass444.14
IUPAC Name1-cyclopropyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylguanidine;hydroiodide
SMILESCOc1ccc(C(C/N=C(\N)N(C)C2CC2)N2CCCC2)cc1.I
InChIInChI=1S/C18H28N4O.HI/c1-21(15-7-8-15)18(19)20-13-17(22-11-3-4-12-22)14-5-9-16(23-2)10-6-14;/h5-6,9-10,15,17H,3-4,7-8,11-13H2,1-2H3,(H2,19,20);1H
InChIKeyWSVHMAAGRZPHSK-UHFFFAOYSA-N
XLogP2.86
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
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

1-cyclopropyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylguanidine;hydroiodide
CID 110029515
N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]piperidine-1-carboximidamide;hydroiodide
CID 111027743
1-cyclopropyl-1-methyl-2-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine;hydroiodide
CID 110030458
1-cyclopropyl-2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-methylguanidine
CID 110029472
N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111027183
1-tert-butyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111027151
1,3-diethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 110909141
N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]thiomorpholine-4-carboximidamide
CID 111027734
1-cyclopropyl-3-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 110988831
1-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 110029396
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine
CID 111597584
1-[2-(4-methoxyphenyl)ethyl]-2-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine
CID 52500269

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylguanidine;hydroiodide (CID 110029451) is 1-cyclopropyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylguanidine;hydroiodide is COc1ccc(C(C/N=C(\N)N(C)C2CC2)N2CCCC2)cc1.I.
What is the InChIKey of 1-cyclopropyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylguanidine;hydroiodide?
The InChIKey is WSVHMAAGRZPHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.HI/c1-21(15-7-8-15)18(19)20-13-17(22-11-3-4-12-22)14-5-9-16(23-2)10-6-14;/h5-6,9-10,15,17H,3-4,7-8,11-13H2,1-2H3,(H2,19,20);1H.
What are the key properties of 1-cyclopropyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylguanidine;hydroiodide?
1-cyclopropyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylguanidine;hydroiodide has a molecular weight of 444.36 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 110029451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).