1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

C22H33N5O2 — CID 111643252

IUPAC1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C22H33N5O2/c1-23-22(24-10-5-11-29-18-20-8-12-28-13-9-20)25-14-21-15-26-27(17-21)16-19-6-3-2-4-7-19/h2-4,6-7,15,17,20H,5,8-14,16,18H2,1H3,(H2,23,24,25)
InChIKeyFWHMLIAFIQNXDZ-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.43
Rot. Bonds10

About 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111643252) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111643252
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C22H33N5O2/c1-23-22(24-10-5-11-29-18-20-8-12-28-13-9-20)25-14-21-15-26-27(17-21)16-19-6-3-2-4-7-19/h2-4,6-7,15,17,20H,5,8-14,16,18H2,1H3,(H2,23,24,25)
InChIKeyFWHMLIAFIQNXDZ-UHFFFAOYSA-N
XLogP2.43
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.43
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-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111643343
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644065
1-[(1-benzylpyrazol-4-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944712
1-benzyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 110954544
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(4-phenylmethoxyphenyl)methyl]guanidine
CID 111644190
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(5-phenylpentyl)guanidine;hydroiodide
CID 111642363
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642027
1-[(1-benzylpyrazol-4-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895497
1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643743
1-[(2-chlorophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642860
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111642322
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine
CID 111644452

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111643252) is 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCOCC1)NCc1cnn(Cc2ccccc2)c1.
What is the InChIKey of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is FWHMLIAFIQNXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-23-22(24-10-5-11-29-18-20-8-12-28-13-9-20)25-14-21-15-26-27(17-21)16-19-6-3-2-4-7-19/h2-4,6-7,15,17,20H,5,8-14,16,18H2,1H3,(H2,23,24,25).
What are the key properties of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 399.54 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111643252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).