N-ethyl-3-(methoxymethyl)-N'-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

C18H30IN3O2 — CID 111735244

IUPACN-ethyl-3-(methoxymethyl)-N'-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(C)c1)N1CCC(COC)C1.I
InChIInChI=1S/C18H29N3O2.HI/c1-5-19-18(21-9-8-16(12-21)13-22-3)20-11-15-6-7-17(23-4)14(2)10-15;/h6-7,10,16H,5,8-9,11-13H2,1-4H3,(H,19,20);1H
InChIKeyOMHPNZRIOYVLSQ-UHFFFAOYSA-N
MW447.36 g/mol
LogP3.06
Rot. Bonds6

About N-ethyl-3-(methoxymethyl)-N'-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-3-(methoxymethyl)-N'-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111735244) has the molecular formula C18H30IN3O2 and a molecular weight of 447.36 g/mol. Its IUPAC name is N-ethyl-3-(methoxymethyl)-N'-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-(methoxymethyl)-N'-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111735244
Molecular FormulaC18H30IN3O2
Molecular Weight447.36 g/mol
Exact Mass447.14
IUPAC NameN-ethyl-3-(methoxymethyl)-N'-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(C)c1)N1CCC(COC)C1.I
InChIInChI=1S/C18H29N3O2.HI/c1-5-19-18(21-9-8-16(12-21)13-22-3)20-11-15-6-7-17(23-4)14(2)10-15;/h6-7,10,16H,5,8-9,11-13H2,1-4H3,(H,19,20);1H
InChIKeyOMHPNZRIOYVLSQ-UHFFFAOYSA-N
XLogP3.06
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 53.06
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'-[(4-bromophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111978372
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111736206
N'-[(3-chlorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111736881
ethyl 1-[N-ethyl-N'-[(4-methoxy-3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157577
ethyl 4-[[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzoate;hydroiodide
CID 111737304
N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111737588
N'-[(3-ethoxyphenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111736975
N-ethyl-3-(methoxymethyl)-N'-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111735257
(3R)-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111549999
N-ethyl-3-(methoxymethyl)-N'-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111737481
N'-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
CID 111211849
N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111211038

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(methoxymethyl)-N'-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-3-(methoxymethyl)-N'-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111735244) is N-ethyl-3-(methoxymethyl)-N'-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-(methoxymethyl)-N'-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-3-(methoxymethyl)-N'-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(C)c1)N1CCC(COC)C1.I.
What is the InChIKey of N-ethyl-3-(methoxymethyl)-N'-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is OMHPNZRIOYVLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.HI/c1-5-19-18(21-9-8-16(12-21)13-22-3)20-11-15-6-7-17(23-4)14(2)10-15;/h6-7,10,16H,5,8-9,11-13H2,1-4H3,(H,19,20);1H.
What are the key properties of N-ethyl-3-(methoxymethyl)-N'-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-3-(methoxymethyl)-N'-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 447.36 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(methoxymethyl)-N'-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111735244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).