N'-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N-ethylpyrrolidine-1-carboximidamide

C19H31N3O2 — CID 111826088

IUPACN'-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N-ethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCc1ccc(OC)c(OCC)c1)N1CCCC1
InChIInChI=1S/C19H31N3O2/c1-4-20-19(22-13-6-7-14-22)21-12-8-9-16-10-11-17(23-3)18(15-16)24-5-2/h10-11,15H,4-9,12-14H2,1-3H3,(H,20,21)
InChIKeyKZTMTQUMNVAHNL-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.09
Rot. Bonds8

About N'-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N-ethylpyrrolidine-1-carboximidamide

N'-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N-ethylpyrrolidine-1-carboximidamide (PubChem CID 111826088) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is N'-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N-ethylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N-ethylpyrrolidine-1-carboximidamide
PubChem CID111826088
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC NameN'-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N-ethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCc1ccc(OC)c(OCC)c1)N1CCCC1
InChIInChI=1S/C19H31N3O2/c1-4-20-19(22-13-6-7-14-22)21-12-8-9-16-10-11-17(23-3)18(15-16)24-5-2/h10-11,15H,4-9,12-14H2,1-3H3,(H,20,21)
InChIKeyKZTMTQUMNVAHNL-UHFFFAOYSA-N
XLogP3.09
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

ethyl 4-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164294
methyl 1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253005
N-ethyl-N'-[3-(3-methoxyphenyl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956437
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-1,1-dimethylguanidine
CID 111574965
4-acetyl-N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963202
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111574269
N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378435
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide
CID 111574964
4-acetyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963182
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111574450
ethyl 4-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163451
1-[3-(dimethylamino)propyl]-2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111574746

Frequently Asked Questions

What is the IUPAC name of N'-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N-ethylpyrrolidine-1-carboximidamide?
The IUPAC name of N'-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N-ethylpyrrolidine-1-carboximidamide (CID 111826088) is N'-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N-ethylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N-ethylpyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N-ethylpyrrolidine-1-carboximidamide is CCN/C(=N\CCCc1ccc(OC)c(OCC)c1)N1CCCC1.
What is the InChIKey of N'-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N-ethylpyrrolidine-1-carboximidamide?
The InChIKey is KZTMTQUMNVAHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-4-20-19(22-13-6-7-14-22)21-12-8-9-16-10-11-17(23-3)18(15-16)24-5-2/h10-11,15H,4-9,12-14H2,1-3H3,(H,20,21).
What are the key properties of N'-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N-ethylpyrrolidine-1-carboximidamide?
N'-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N-ethylpyrrolidine-1-carboximidamide has a molecular weight of 333.48 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N-ethylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111826088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).