1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine

C21H25N3O — CID 111821388

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine
SMILESN/C(=N\Cc1c(O)ccc2c1CCCC2)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C21H25N3O/c22-21(24-17-10-8-14-5-3-6-16(14)12-17)23-13-19-18-7-2-1-4-15(18)9-11-20(19)25/h8-12,25H,1-7,13H2,(H3,22,23,24)
InChIKeyKRDZADCTNAXPJI-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.69
Rot. Bonds3

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine

1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine (PubChem CID 111821388) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine
PubChem CID111821388
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine
SMILESN/C(=N\Cc1c(O)ccc2c1CCCC2)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C21H25N3O/c22-21(24-17-10-8-14-5-3-6-16(14)12-17)23-13-19-18-7-2-1-4-15(18)9-11-20(19)25/h8-12,25H,1-7,13H2,(H3,22,23,24)
InChIKeyKRDZADCTNAXPJI-UHFFFAOYSA-N
XLogP3.69
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111821407
2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111022842
1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111052071
1-cyclohexyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide
CID 111821409
1-butyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide
CID 111821421
1-(2,3-dihydro-1H-inden-5-yl)-2-[(6-methyl-3-pyridinyl)methyl]guanidine
CID 119118827
1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-fluorophenyl)methyl]guanidine
CID 111044144
methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate
CID 111066305
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-4-sulfamoylphenyl)methyl]guanidine
CID 120581685
methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111066304
2-[(2,5-difluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111800997
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111721769

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine (CID 111821388) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine is N/C(=N\Cc1c(O)ccc2c1CCCC2)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine?
The InChIKey is KRDZADCTNAXPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c22-21(24-17-10-8-14-5-3-6-16(14)12-17)23-13-19-18-7-2-1-4-15(18)9-11-20(19)25/h8-12,25H,1-7,13H2,(H3,22,23,24).
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine?
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine has a molecular weight of 335.45 g/mol, XLogP of 3.69, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine is sourced from PubChem (CID 111821388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).