1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine

C20H29N5O — CID 111577379

IUPAC1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESC/N=C(\NCCCc1cnn(C)c1)NCc1ccccc1OCC1CC1
InChIInChI=1S/C20H29N5O/c1-21-20(22-11-5-6-17-12-24-25(2)14-17)23-13-18-7-3-4-8-19(18)26-15-16-9-10-16/h3-4,7-8,12,14,16H,5-6,9-11,13,15H2,1-2H3,(H2,21,22,23)
InChIKeyYLOKTWVOAHFQEJ-UHFFFAOYSA-N
MW355.49 g/mol
LogP2.51
Rot. Bonds9

About 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine (PubChem CID 111577379) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
PubChem CID111577379
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESC/N=C(\NCCCc1cnn(C)c1)NCc1ccccc1OCC1CC1
InChIInChI=1S/C20H29N5O/c1-21-20(22-11-5-6-17-12-24-25(2)14-17)23-13-18-7-3-4-8-19(18)26-15-16-9-10-16/h3-4,7-8,12,14,16H,5-6,9-11,13,15H2,1-2H3,(H2,21,22,23)
InChIKeyYLOKTWVOAHFQEJ-UHFFFAOYSA-N
XLogP2.51
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.51
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-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111218187
1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
CID 111576783
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111577568
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111577185
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111902381
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111576577
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111577774
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111577189
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111577749
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111576720
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111266949
1-[(6-chloro-3-pyridinyl)methyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111577338

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine (CID 111577379) is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine.
What is the SMILES notation for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The canonical SMILES for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine is C/N=C(\NCCCc1cnn(C)c1)NCc1ccccc1OCC1CC1.
What is the InChIKey of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The InChIKey is YLOKTWVOAHFQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-21-20(22-11-5-6-17-12-24-25(2)14-17)23-13-18-7-3-4-8-19(18)26-15-16-9-10-16/h3-4,7-8,12,14,16H,5-6,9-11,13,15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine has a molecular weight of 355.49 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111577379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).