1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine

C22H29N3O2 — CID 109409608

IUPAC1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
SMILESC/N=C(/NCc1ccccc1OCC1CC1)NCC(CO)c1ccccc1
InChIInChI=1S/C22H29N3O2/c1-23-22(25-14-20(15-26)18-7-3-2-4-8-18)24-13-19-9-5-6-10-21(19)27-16-17-11-12-17/h2-10,17,20,26H,11-16H2,1H3,(H2,23,24,25)
InChIKeySHVFVTXLFRLJFJ-UHFFFAOYSA-N
MW367.49 g/mol
LogP2.92
Rot. Bonds9

About 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine (PubChem CID 109409608) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
PubChem CID109409608
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
SMILESC/N=C(/NCc1ccccc1OCC1CC1)NCC(CO)c1ccccc1
InChIInChI=1S/C22H29N3O2/c1-23-22(25-14-20(15-26)18-7-3-2-4-8-18)24-13-19-9-5-6-10-21(19)27-16-17-11-12-17/h2-10,17,20,26H,11-16H2,1H3,(H2,23,24,25)
InChIKeySHVFVTXLFRLJFJ-UHFFFAOYSA-N
XLogP2.92
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111577185
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111577189
1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
CID 111576783
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111577169
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111577008
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111986062
1-[2-(benzenesulfonyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
CID 111577179
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111576836
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]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine
CID 109403750
1-[2-(benzylsulfamoyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
CID 111576723

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine (CID 109409608) is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The canonical SMILES for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine is C/N=C(/NCc1ccccc1OCC1CC1)NCC(CO)c1ccccc1.
What is the InChIKey of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The InChIKey is SHVFVTXLFRLJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-23-22(25-14-20(15-26)18-7-3-2-4-8-18)24-13-19-9-5-6-10-21(19)27-16-17-11-12-17/h2-10,17,20,26H,11-16H2,1H3,(H2,23,24,25).
What are the key properties of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine has a molecular weight of 367.49 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine is sourced from PubChem (CID 109409608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).