1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

C22H35N5O2 — CID 111413078

IUPAC1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCC1CCCN1CCOC
InChIInChI=1S/C22H35N5O2/c1-3-23-22(25-17-20-6-4-12-26(20)14-15-29-2)24-16-18-8-10-19(11-9-18)27-13-5-7-21(27)28/h8-11,20H,3-7,12-17H2,1-2H3,(H2,23,24,25)
InChIKeyJSSCDPNBFAIGIB-UHFFFAOYSA-N
MW401.56 g/mol
LogP1.98
Rot. Bonds9

About 1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111413078) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
PubChem CID111413078
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Name1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCC1CCCN1CCOC
InChIInChI=1S/C22H35N5O2/c1-3-23-22(25-17-20-6-4-12-26(20)14-15-29-2)24-16-18-8-10-19(11-9-18)27-13-5-7-21(27)28/h8-11,20H,3-7,12-17H2,1-2H3,(H2,23,24,25)
InChIKeyJSSCDPNBFAIGIB-UHFFFAOYSA-N
XLogP1.98
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 51.98
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

2-[(4-chlorophenyl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111132513
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393904
1-ethyl-3-(5-methoxypentyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111414255
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111854400
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111414082
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111413634
1-(3-ethoxypropyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111222025
1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 110966358
1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415849
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111412711
1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415848
1-tert-butyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110964376

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (CID 111413078) is 1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCC1CCCN1CCOC.
What is the InChIKey of 1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The InChIKey is JSSCDPNBFAIGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-3-23-22(25-17-20-6-4-12-26(20)14-15-29-2)24-16-18-8-10-19(11-9-18)27-13-5-7-21(27)28/h8-11,20H,3-7,12-17H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 401.56 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111413078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).