1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine

C21H27N3O2 — CID 111772958

IUPAC1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(OC)cc1)NCc1c(O)ccc2c1CCCC2
InChIInChI=1S/C21H27N3O2/c1-22-21(23-13-15-7-10-17(26-2)11-8-15)24-14-19-18-6-4-3-5-16(18)9-12-20(19)25/h7-12,25H,3-6,13-14H2,1-2H3,(H2,22,23,24)
InChIKeyVDSJHISMVLOQDX-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.14
Rot. Bonds5

About 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine

1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111772958) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111772958
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(OC)cc1)NCc1c(O)ccc2c1CCCC2
InChIInChI=1S/C21H27N3O2/c1-22-21(23-13-15-7-10-17(26-2)11-8-15)24-14-19-18-6-4-3-5-16(18)9-12-20(19)25/h7-12,25H,3-6,13-14H2,1-2H3,(H2,22,23,24)
InChIKeyVDSJHISMVLOQDX-UHFFFAOYSA-N
XLogP3.14
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111772898
1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111776586
1-[3-(cyclopropylmethoxy)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine;hydroiodide
CID 111776367
1-[[4-(methoxymethyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183623
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 71876154
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111181857
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111177914
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111181694
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine
CID 111774556
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111183695
2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111821407
1-(2-cyclopropylethyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111604779

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine (CID 111772958) is 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccc(OC)cc1)NCc1c(O)ccc2c1CCCC2.
What is the InChIKey of 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is VDSJHISMVLOQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-22-21(23-13-15-7-10-17(26-2)11-8-15)24-14-19-18-6-4-3-5-16(18)9-12-20(19)25/h7-12,25H,3-6,13-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 353.47 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111772958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).