1-[3-(2-methoxyethoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine

C22H36N4O4 — CID 111871997

IUPAC1-[3-(2-methoxyethoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCOCCOCCCN/C(=N\CC(=O)N1CCCC1)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C22H36N4O4/c1-18(2)30-20-9-7-19(8-10-20)25-22(23-11-6-14-29-16-15-28-3)24-17-21(27)26-12-4-5-13-26/h7-10,18H,4-6,11-17H2,1-3H3,(H2,23,24,25)
InChIKeyONGCDKZLXNUFOZ-UHFFFAOYSA-N
MW420.55 g/mol
LogP2.51
Rot. Bonds12

About 1-[3-(2-methoxyethoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine

1-[3-(2-methoxyethoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111871997) has the molecular formula C22H36N4O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is 1-[3-(2-methoxyethoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name1-[3-(2-methoxyethoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111871997
Molecular FormulaC22H36N4O4
Molecular Weight420.55 g/mol
Exact Mass420.27
IUPAC Name1-[3-(2-methoxyethoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCOCCOCCCN/C(=N\CC(=O)N1CCCC1)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C22H36N4O4/c1-18(2)30-20-9-7-19(8-10-20)25-22(23-11-6-14-29-16-15-28-3)24-17-21(27)26-12-4-5-13-26/h7-10,18H,4-6,11-17H2,1-3H3,(H2,23,24,25)
InChIKeyONGCDKZLXNUFOZ-UHFFFAOYSA-N
XLogP2.51
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-methoxyethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111863243
2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111872231
1-[4-(2-methoxyethoxy)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871923
1-[2-(furan-2-yl)ethyl]-2-(2-oxo-2-piperidin-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862219
1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872125
2-[3-(2-methoxyethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871859
N-[2-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111871777
2-[(1-ethylpiperidin-3-yl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872195
2-[3-(cyclopropylmethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111863251
2-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(4-propan-2-yloxyphenyl)guanidine
CID 111040300
N-tert-butyl-2-[[(3-methoxypropylamino)-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111494539
1-[3-(2-methoxyethoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111871872

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine (CID 111871997) is 1-[3-(2-methoxyethoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 1-[3-(2-methoxyethoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 1-[3-(2-methoxyethoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine is COCCOCCCN/C(=N\CC(=O)N1CCCC1)Nc1ccc(OC(C)C)cc1.
What is the InChIKey of 1-[3-(2-methoxyethoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is ONGCDKZLXNUFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O4/c1-18(2)30-20-9-7-19(8-10-20)25-22(23-11-6-14-29-16-15-28-3)24-17-21(27)26-12-4-5-13-26/h7-10,18H,4-6,11-17H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[3-(2-methoxyethoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine?
1-[3-(2-methoxyethoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 420.55 g/mol, XLogP of 2.51, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyethoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111871997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).