1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

C21H31N5O2 — CID 111409161

IUPAC1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCCO1)NCc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C21H31N5O2/c1-22-21(24-9-3-12-27-16-20-4-2-13-28-20)25-14-18-5-7-19(8-6-18)15-26-11-10-23-17-26/h5-8,10-11,17,20H,2-4,9,12-16H2,1H3,(H2,22,24,25)
InChIKeyZPJLBTBHDYPRGU-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.18
Rot. Bonds10

About 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111409161) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
PubChem CID111409161
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCCO1)NCc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C21H31N5O2/c1-22-21(24-9-3-12-27-16-20-4-2-13-28-20)25-14-18-5-7-19(8-6-18)15-26-11-10-23-17-26/h5-8,10-11,17,20H,2-4,9,12-16H2,1H3,(H2,22,24,25)
InChIKeyZPJLBTBHDYPRGU-UHFFFAOYSA-N
XLogP2.18
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.18
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

1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409160
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138202
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111768905
1-[(4-bromophenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111750044
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 75421275
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111407824
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111967940
N,N-dimethyl-4-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111409701
1-[2-(2-butoxyethoxy)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111693420
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409363
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-pentylguanidine
CID 111129345
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448379

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111409161) is 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCCO1)NCc1ccc(Cn2ccnc2)cc1.
What is the InChIKey of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The InChIKey is ZPJLBTBHDYPRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-22-21(24-9-3-12-27-16-20-4-2-13-28-20)25-14-18-5-7-19(8-6-18)15-26-11-10-23-17-26/h5-8,10-11,17,20H,2-4,9,12-16H2,1H3,(H2,22,24,25).
What are the key properties of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 385.51 g/mol, XLogP of 2.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111409161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).