2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine

C18H20BrN3O — CID 111095666

IUPAC2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
SMILESCOc1ccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)cc1Br
InChIInChI=1S/C18H20BrN3O/c1-23-17-8-5-12(9-16(17)19)11-21-18(20)22-15-7-6-13-3-2-4-14(13)10-15/h5-10H,2-4,11H2,1H3,(H3,20,21,22)
InChIKeyVGANQIMLIGLCRB-UHFFFAOYSA-N
MW374.28 g/mol
LogP3.87
Rot. Bonds4

About 2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine

2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine (PubChem CID 111095666) has the molecular formula C18H20BrN3O and a molecular weight of 374.28 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
PubChem CID111095666
Molecular FormulaC18H20BrN3O
Molecular Weight374.28 g/mol
Exact Mass373.08
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
SMILESCOc1ccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)cc1Br
InChIInChI=1S/C18H20BrN3O/c1-23-17-8-5-12(9-16(17)19)11-21-18(20)22-15-7-6-13-3-2-4-14(13)10-15/h5-10H,2-4,11H2,1H3,(H3,20,21,22)
InChIKeyVGANQIMLIGLCRB-UHFFFAOYSA-N
XLogP3.87
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2,3-dihydro-1H-inden-5-yl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111052071
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111066664
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111095641
methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate
CID 111066305
methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111066304
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3,5-dimethylphenyl)guanidine
CID 111071214
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]guanidine
CID 111044222
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044221
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111071201
2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111022842
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine (CID 111095666) is 2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine is COc1ccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine?
The InChIKey is VGANQIMLIGLCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O/c1-23-17-8-5-12(9-16(17)19)11-21-18(20)22-15-7-6-13-3-2-4-14(13)10-15/h5-10H,2-4,11H2,1H3,(H3,20,21,22).
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine?
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine has a molecular weight of 374.28 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine is sourced from PubChem (CID 111095666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).