1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine

C20H30N6O2 — CID 111924989

IUPAC1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine
SMILESCCN/C(=N\CCn1ccnc1)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C20H30N6O2/c1-4-22-20(23-7-10-25-9-6-21-15-25)24-16-5-8-26(14-16)17-11-18(27-2)13-19(12-17)28-3/h6,9,11-13,15-16H,4-5,7-8,10,14H2,1-3H3,(H2,22,23,24)
InChIKeyYWGABYVABLXNJW-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.73
Rot. Bonds8

About 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine (PubChem CID 111924989) has the molecular formula C20H30N6O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine
PubChem CID111924989
Molecular FormulaC20H30N6O2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine
SMILESCCN/C(=N\CCn1ccnc1)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C20H30N6O2/c1-4-22-20(23-7-10-25-9-6-21-15-25)24-16-5-8-26(14-16)17-11-18(27-2)13-19(12-17)28-3/h6,9,11-13,15-16H,4-5,7-8,10,14H2,1-3H3,(H2,22,23,24)
InChIKeyYWGABYVABLXNJW-UHFFFAOYSA-N
XLogP1.73
TPSA75.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111924727
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine
CID 111997155
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111998334
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 111925131
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111925176
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(5-methoxypentyl)guanidine;hydroiodide
CID 111925300
2-butyl-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine
CID 109387461
1-cyclopentyl-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine
CID 110991931
methyl 5-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]pentanoate
CID 111925155
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-propylguanidine;hydroiodide
CID 109387148
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111924654

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine (CID 111924989) is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine is CCN/C(=N\CCn1ccnc1)NC1CCN(c2cc(OC)cc(OC)c2)C1.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine?
The InChIKey is YWGABYVABLXNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2/c1-4-22-20(23-7-10-25-9-6-21-15-25)24-16-5-8-26(14-16)17-11-18(27-2)13-19(12-17)28-3/h6,9,11-13,15-16H,4-5,7-8,10,14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine?
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine has a molecular weight of 386.50 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine is sourced from PubChem (CID 111924989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).