N-ethyl-N'-[3-(3-methoxyphenyl)propyl]pyrrolidine-1-carboximidamide;hydroiodide

C17H28IN3O — CID 110956437

IUPACN-ethyl-N'-[3-(3-methoxyphenyl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCc1cccc(OC)c1)N1CCCC1.I
InChIInChI=1S/C17H27N3O.HI/c1-3-18-17(20-12-4-5-13-20)19-11-7-9-15-8-6-10-16(14-15)21-2;/h6,8,10,14H,3-5,7,9,11-13H2,1-2H3,(H,18,19);1H
InChIKeyGEHDODFWSSFGKF-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.31
Rot. Bonds6

About N-ethyl-N'-[3-(3-methoxyphenyl)propyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-(3-methoxyphenyl)propyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 110956437) has the molecular formula C17H28IN3O and a molecular weight of 417.34 g/mol. Its IUPAC name is N-ethyl-N'-[3-(3-methoxyphenyl)propyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(3-methoxyphenyl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID110956437
Molecular FormulaC17H28IN3O
Molecular Weight417.34 g/mol
Exact Mass417.13
IUPAC NameN-ethyl-N'-[3-(3-methoxyphenyl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCc1cccc(OC)c1)N1CCCC1.I
InChIInChI=1S/C17H27N3O.HI/c1-3-18-17(20-12-4-5-13-20)19-11-7-9-15-8-6-10-16(14-15)21-2;/h6,8,10,14H,3-5,7,9,11-13H2,1-2H3,(H,18,19);1H
InChIKeyGEHDODFWSSFGKF-UHFFFAOYSA-N
XLogP3.31
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-N'-[2-(3-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 110956806
N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221054
N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide
CID 111143808
N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742022
N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450300
N'-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111826088
N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377233
N-ethyl-4-(furan-2-carbonyl)-N'-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 111166181
N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301809
N-ethyl-N'-[2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956009
1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318619
N-ethyl-N'-(2-naphthalen-2-ylethyl)pyrrolidine-1-carboximidamide
CID 110955638

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(3-methoxyphenyl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-(3-methoxyphenyl)propyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 110956437) is N-ethyl-N'-[3-(3-methoxyphenyl)propyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-(3-methoxyphenyl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-(3-methoxyphenyl)propyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCc1cccc(OC)c1)N1CCCC1.I.
What is the InChIKey of N-ethyl-N'-[3-(3-methoxyphenyl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is GEHDODFWSSFGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.HI/c1-3-18-17(20-12-4-5-13-20)19-11-7-9-15-8-6-10-16(14-15)21-2;/h6,8,10,14H,3-5,7,9,11-13H2,1-2H3,(H,18,19);1H.
What are the key properties of N-ethyl-N'-[3-(3-methoxyphenyl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[3-(3-methoxyphenyl)propyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 417.34 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(3-methoxyphenyl)propyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110956437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).