1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine

C21H34N4O3 — CID 111574269

IUPAC1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCCCc1ccc(OC)c(OCC)c1
InChIInChI=1S/C21H34N4O3/c1-4-22-21(24-16-20(26)25-13-6-7-14-25)23-12-8-9-17-10-11-18(27-3)19(15-17)28-5-2/h10-11,15H,4-9,12-14,16H2,1-3H3,(H2,22,23,24)
InChIKeyZAKTYMWIEVDDCN-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.20
Rot. Bonds10

About 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine

1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 111574269) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
PubChem CID111574269
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Name1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCCCc1ccc(OC)c(OCC)c1
InChIInChI=1S/C21H34N4O3/c1-4-22-21(24-16-20(26)25-13-6-7-14-25)23-12-8-9-17-10-11-18(27-3)19(15-17)28-5-2/h10-11,15H,4-9,12-14,16H2,1-3H3,(H2,22,23,24)
InChIKeyZAKTYMWIEVDDCN-UHFFFAOYSA-N
XLogP2.20
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111574450
2-[[[3-(3-ethoxy-4-methoxyphenyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111574735
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111574727
2-(cyclopropylmethyl)-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
CID 111574071
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111983349
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549237
N'-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111826088
4-[[[[3-(3-ethoxy-4-methoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111574395
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111169688
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111575109
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(5-phenylpentyl)guanidine
CID 111929397
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111574911

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The IUPAC name of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine (CID 111574269) is 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The canonical SMILES for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine is CCN/C(=N\CC(=O)N1CCCC1)NCCCc1ccc(OC)c(OCC)c1.
What is the InChIKey of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The InChIKey is ZAKTYMWIEVDDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-4-22-21(24-16-20(26)25-13-6-7-14-25)23-12-8-9-17-10-11-18(27-3)19(15-17)28-5-2/h10-11,15H,4-9,12-14,16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 390.53 g/mol, XLogP of 2.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 111574269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).