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

C22H33N5O — CID 111967579

IUPAC1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccn(C)c1)NCC(c1cccc(OC)c1)N1CCCC1
InChIInChI=1S/C22H33N5O/c1-4-23-22(24-15-18-10-13-26(2)17-18)25-16-21(27-11-5-6-12-27)19-8-7-9-20(14-19)28-3/h7-10,13-14,17,21H,4-6,11-12,15-16H2,1-3H3,(H2,23,24,25)
InChIKeyROTBGQJBDSDRJS-UHFFFAOYSA-N
MW383.54 g/mol
LogP2.93
Rot. Bonds8

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

1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine (PubChem CID 111967579) has the molecular formula C22H33N5O and a molecular weight of 383.54 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine
PubChem CID111967579
Molecular FormulaC22H33N5O
Molecular Weight383.54 g/mol
Exact Mass383.27
IUPAC Name1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccn(C)c1)NCC(c1cccc(OC)c1)N1CCCC1
InChIInChI=1S/C22H33N5O/c1-4-23-22(24-15-18-10-13-26(2)17-18)25-16-21(27-11-5-6-12-27)19-8-7-9-20(14-19)28-3/h7-10,13-14,17,21H,4-6,11-12,15-16H2,1-3H3,(H2,23,24,25)
InChIKeyROTBGQJBDSDRJS-UHFFFAOYSA-N
XLogP2.93
TPSA53.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 52.93
H-Bond Donors ≤ 52
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

1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967406
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111347021
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-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111347367
1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111346852
1,3-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-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-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111346907
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012185
1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111775411

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine (CID 111967579) is 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccn(C)c1)NCC(c1cccc(OC)c1)N1CCCC1.
What is the InChIKey of 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine?
The InChIKey is ROTBGQJBDSDRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O/c1-4-23-22(24-15-18-10-13-26(2)17-18)25-16-21(27-11-5-6-12-27)19-8-7-9-20(14-19)28-3/h7-10,13-14,17,21H,4-6,11-12,15-16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine?
1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine has a molecular weight of 383.54 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine is sourced from PubChem (CID 111967579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).