1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine

C25H34N6O — CID 111346907

IUPAC1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nc2ccccc2n1C)NCC(c1cccc(OC)c1)N1CCCC1
InChIInChI=1S/C25H34N6O/c1-4-26-25(28-18-24-29-21-12-5-6-13-22(21)30(24)2)27-17-23(31-14-7-8-15-31)19-10-9-11-20(16-19)32-3/h5-6,9-13,16,23H,4,7-8,14-15,17-18H2,1-3H3,(H2,26,27,28)
InChIKeyBEGDHFRSLMOXFR-UHFFFAOYSA-N
MW434.59 g/mol
LogP3.47
Rot. Bonds8

About 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine

1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine (PubChem CID 111346907) has the molecular formula C25H34N6O and a molecular weight of 434.59 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
PubChem CID111346907
Molecular FormulaC25H34N6O
Molecular Weight434.59 g/mol
Exact Mass434.28
IUPAC Name1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nc2ccccc2n1C)NCC(c1cccc(OC)c1)N1CCCC1
InChIInChI=1S/C25H34N6O/c1-4-26-25(28-18-24-29-21-12-5-6-13-22(21)30(24)2)27-17-23(31-14-7-8-15-31)19-10-9-11-20(16-19)32-3/h5-6,9-13,16,23H,4,7-8,14-15,17-18H2,1-3H3,(H2,26,27,28)
InChIKeyBEGDHFRSLMOXFR-UHFFFAOYSA-N
XLogP3.47
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326324
1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111775411
1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111602181
1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111967579
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111347021
1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111346723
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111201360
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 111250424
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111964952
1,3-diethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 110924791
1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111346546
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111292067

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine (CID 111346907) is 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1nc2ccccc2n1C)NCC(c1cccc(OC)c1)N1CCCC1.
What is the InChIKey of 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The InChIKey is BEGDHFRSLMOXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O/c1-4-26-25(28-18-24-29-21-12-5-6-13-22(21)30(24)2)27-17-23(31-14-7-8-15-31)19-10-9-11-20(16-19)32-3/h5-6,9-13,16,23H,4,7-8,14-15,17-18H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine has a molecular weight of 434.59 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111346907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).