N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide

C19H30IN3OS — CID 109487472

IUPACN-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(c2ccccc2OC)CC1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C19H29N3OS.HI/c1-18(2)14-22(11-12-24-18)17(20-3)21-13-19(9-10-19)15-7-5-6-8-16(15)23-4;/h5-8H,9-14H2,1-4H3,(H,20,21);1H
InChIKeyKPIKPIZQMJKLAY-UHFFFAOYSA-N
MW475.44 g/mol
LogP3.75
Rot. Bonds4

About N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide

N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109487472) has the molecular formula C19H30IN3OS and a molecular weight of 475.44 g/mol. Its IUPAC name is N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109487472
Molecular FormulaC19H30IN3OS
Molecular Weight475.44 g/mol
Exact Mass475.12
IUPAC NameN-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(c2ccccc2OC)CC1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C19H29N3OS.HI/c1-18(2)14-22(11-12-24-18)17(20-3)21-13-19(9-10-19)15-7-5-6-8-16(15)23-4;/h5-8H,9-14H2,1-4H3,(H,20,21);1H
InChIKeyKPIKPIZQMJKLAY-UHFFFAOYSA-N
XLogP3.75
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 53.75
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

N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984479
N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724296
N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide
CID 110984480
N',2,2-trimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 109487913
N-benzyl-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488258
methyl 1-[N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253426
3-(methoxymethyl)-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111736022
N-[2-(4-methoxyphenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488262
N',2,2-trimethyl-N-(2-phenylmethoxyethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109490046
N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488134
N',2,2-trimethyl-N-(2-phenylmethoxyethyl)thiomorpholine-4-carboximidamide
CID 109490047
N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]pyrrolidine-1-carboxamide
CID 60612311

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide (CID 109487472) is N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide is C/N=C(\NCC1(c2ccccc2OC)CC1)N1CCSC(C)(C)C1.I.
What is the InChIKey of N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is KPIKPIZQMJKLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3OS.HI/c1-18(2)14-22(11-12-24-18)17(20-3)21-13-19(9-10-19)15-7-5-6-8-16(15)23-4;/h5-8H,9-14H2,1-4H3,(H,20,21);1H.
What are the key properties of N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 475.44 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109487472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).