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

C23H32N4O2 — CID 111347021

IUPAC1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(O)c1)NCC(c1cccc(OC)c1)N1CCCC1
InChIInChI=1S/C23H32N4O2/c1-3-24-23(25-16-18-8-6-10-20(28)14-18)26-17-22(27-12-4-5-13-27)19-9-7-11-21(15-19)29-2/h6-11,14-15,22,28H,3-5,12-13,16-17H2,1-2H3,(H2,24,25,26)
InChIKeyOXKLNVFXJZADQH-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.29
Rot. Bonds8

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

1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine (PubChem CID 111347021) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
PubChem CID111347021
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(O)c1)NCC(c1cccc(OC)c1)N1CCCC1
InChIInChI=1S/C23H32N4O2/c1-3-24-23(25-16-18-8-6-10-20(28)14-18)26-17-22(27-12-4-5-13-27)19-9-7-11-21(15-19)29-2/h6-11,14-15,22,28H,3-5,12-13,16-17H2,1-2H3,(H2,24,25,26)
InChIKeyOXKLNVFXJZADQH-UHFFFAOYSA-N
XLogP3.29
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111201360
1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111346546
1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111967579
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012185
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-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111347367
1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111346723
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-hydroxy-2-(3-methoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111765803
1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111346852
1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111346942
1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111346907

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine (CID 111347021) is 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine is CCN/C(=N\Cc1cccc(O)c1)NCC(c1cccc(OC)c1)N1CCCC1.
What is the InChIKey of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine?
The InChIKey is OXKLNVFXJZADQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-3-24-23(25-16-18-8-6-10-20(28)14-18)26-17-22(27-12-4-5-13-27)19-9-7-11-21(15-19)29-2/h6-11,14-15,22,28H,3-5,12-13,16-17H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine?
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine has a molecular weight of 396.54 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine is sourced from PubChem (CID 111347021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).