1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine

C16H23N5O — CID 109409252

IUPAC1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccnn1C)NCC(CO)c1ccccc1
InChIInChI=1S/C16H23N5O/c1-17-16(19-11-15-8-9-20-21(15)2)18-10-14(12-22)13-6-4-3-5-7-13/h3-9,14,22H,10-12H2,1-2H3,(H2,17,18,19)
InChIKeyBTAOBJZPHRJYJG-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.86
Rot. Bonds6

About 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 109409252) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID109409252
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccnn1C)NCC(CO)c1ccccc1
InChIInChI=1S/C16H23N5O/c1-17-16(19-11-15-8-9-20-21(15)2)18-10-14(12-22)13-6-4-3-5-7-13/h3-9,14,22H,10-12H2,1-2H3,(H2,17,18,19)
InChIKeyBTAOBJZPHRJYJG-UHFFFAOYSA-N
XLogP0.86
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-phenylethyl)guanidine
CID 110949158
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111956061
1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111691066
1-[2-(diethylamino)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953511
1-[(5-bromothiophen-2-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409676
1-(2,2-dicyclopropylethyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111691019
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111622603
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 109410461
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-propylguanidine
CID 111226466
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111956077
1-[2-(2-chlorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111521801
1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 119141610

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 109409252) is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine is C/N=C(\NCc1ccnn1C)NCC(CO)c1ccccc1.
What is the InChIKey of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is BTAOBJZPHRJYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-17-16(19-11-15-8-9-20-21(15)2)18-10-14(12-22)13-6-4-3-5-7-13/h3-9,14,22H,10-12H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 301.39 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 109409252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).