2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

C22H34N4O3 — CID 111408411

IUPAC2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(\NCCCOCC1CCCO1)NCc1ccccc1CN1CCCC1=O
InChIInChI=1S/C22H34N4O3/c1-23-22(24-11-6-13-28-17-20-9-5-14-29-20)25-15-18-7-2-3-8-19(18)16-26-12-4-10-21(26)27/h2-3,7-8,20H,4-6,9-17H2,1H3,(H2,23,24,25)
InChIKeyODLMCZIWZHCYLL-UHFFFAOYSA-N
MW402.54 g/mol
LogP2.06
Rot. Bonds10

About 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111408411) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111408411
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(\NCCCOCC1CCCO1)NCc1ccccc1CN1CCCC1=O
InChIInChI=1S/C22H34N4O3/c1-23-22(24-11-6-13-28-17-20-9-5-14-29-20)25-15-18-7-2-3-8-19(18)16-26-12-4-10-21(26)27/h2-3,7-8,20H,4-6,9-17H2,1H3,(H2,23,24,25)
InChIKeyODLMCZIWZHCYLL-UHFFFAOYSA-N
XLogP2.06
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111643747
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111647141
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111409089
1-(3-butoxypropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111239961
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111405389
2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine
CID 111418029
2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407270
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111216136
1-(3-cyclopentylpropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111946802
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408401
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111407824
2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407811

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (CID 111408411) is 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is C/N=C(\NCCCOCC1CCCO1)NCc1ccccc1CN1CCCC1=O.
What is the InChIKey of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is ODLMCZIWZHCYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-23-22(24-11-6-13-28-17-20-9-5-14-29-20)25-15-18-7-2-3-8-19(18)16-26-12-4-10-21(26)27/h2-3,7-8,20H,4-6,9-17H2,1H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 402.54 g/mol, XLogP of 2.06, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111408411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).