N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide

C19H28IN3O2 — CID 111739987

IUPACN-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC#CCOc1cc(CN/C(=N/C)N2CCC(C)(C)C2)ccc1OC.I
InChIInChI=1S/C19H27N3O2.HI/c1-6-11-24-17-12-15(7-8-16(17)23-5)13-21-18(20-4)22-10-9-19(2,3)14-22;/h1,7-8,12H,9-11,13-14H2,2-5H3,(H,20,21);1H
InChIKeyCTTFMDRUCOPNJQ-UHFFFAOYSA-N
MW457.36 g/mol
LogP3.13
Rot. Bonds5

About N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide

N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111739987) has the molecular formula C19H28IN3O2 and a molecular weight of 457.36 g/mol. Its IUPAC name is N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111739987
Molecular FormulaC19H28IN3O2
Molecular Weight457.36 g/mol
Exact Mass457.12
IUPAC NameN-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC#CCOc1cc(CN/C(=N/C)N2CCC(C)(C)C2)ccc1OC.I
InChIInChI=1S/C19H27N3O2.HI/c1-6-11-24-17-12-15(7-8-16(17)23-5)13-21-18(20-4)22-10-9-19(2,3)14-22;/h1,7-8,12H,9-11,13-14H2,2-5H3,(H,20,21);1H
InChIKeyCTTFMDRUCOPNJQ-UHFFFAOYSA-N
XLogP3.13
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 53.13
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739717
N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109454214
N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378223
N-[3-(3,4-dimethoxyphenyl)propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738062
N-tert-butyl-2-[[N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111384754
1-[(4-chlorophenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111132472
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]urea
CID 86880198
N-[(3-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738019
N',3,3-trimethyl-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738769
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739968
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002149
N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide
CID 86952386

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide (CID 111739987) is N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide is C#CCOc1cc(CN/C(=N/C)N2CCC(C)(C)C2)ccc1OC.I.
What is the InChIKey of N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is CTTFMDRUCOPNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2.HI/c1-6-11-24-17-12-15(7-8-16(17)23-5)13-21-18(20-4)22-10-9-19(2,3)14-22;/h1,7-8,12H,9-11,13-14H2,2-5H3,(H,20,21);1H.
What are the key properties of N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 457.36 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111739987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).