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

C22H38N4O2 — CID 111408401

IUPAC2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCCO1)NCc1ccccc1CN(C)C(C)C
InChIInChI=1S/C22H38N4O2/c1-18(2)26(4)16-20-10-6-5-9-19(20)15-25-22(23-3)24-12-8-13-27-17-21-11-7-14-28-21/h5-6,9-10,18,21H,7-8,11-17H2,1-4H3,(H2,23,24,25)
InChIKeyQJYGRKLNKNRXIV-UHFFFAOYSA-N
MW390.57 g/mol
LogP2.78
Rot. Bonds11

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

2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111408401) has the molecular formula C22H38N4O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
PubChem CID111408401
Molecular FormulaC22H38N4O2
Molecular Weight390.57 g/mol
Exact Mass390.30
IUPAC Name2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCCO1)NCc1ccccc1CN(C)C(C)C
InChIInChI=1S/C22H38N4O2/c1-18(2)26(4)16-20-10-6-5-9-19(20)15-25-22(23-3)24-12-8-13-27-17-21-11-7-14-28-21/h5-6,9-10,18,21H,7-8,11-17H2,1-4H3,(H2,23,24,25)
InChIKeyQJYGRKLNKNRXIV-UHFFFAOYSA-N
XLogP2.78
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 52.78
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

1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111216136
1-(3-ethoxypropyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111222244
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407981
1-(4-ethoxybutyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111943914
2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407270
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111408411
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409393
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408363
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408019
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 75421275
1-[(4-bromophenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111750044
2-methyl-1-(4-methylpentyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409288

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The IUPAC name of 2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111408401) is 2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The canonical SMILES for 2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCCO1)NCc1ccccc1CN(C)C(C)C.
What is the InChIKey of 2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The InChIKey is QJYGRKLNKNRXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2/c1-18(2)26(4)16-20-10-6-5-9-19(20)15-25-22(23-3)24-12-8-13-27-17-21-11-7-14-28-21/h5-6,9-10,18,21H,7-8,11-17H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 390.57 g/mol, XLogP of 2.78, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111408401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).