1-[(4-bromophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-yl)-2-methylguanidine;hydroiodide

C18H21BrIN3O — CID 111977394

IUPAC1-[(4-bromophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Br)cc1)NC1CCOc2ccccc21.I
InChIInChI=1S/C18H20BrN3O.HI/c1-20-18(21-12-13-6-8-14(19)9-7-13)22-16-10-11-23-17-5-3-2-4-15(16)17;/h2-9,16H,10-12H2,1H3,(H2,20,21,22);1H
InChIKeyIUHANVOYEQKOEL-UHFFFAOYSA-N
MW502.19 g/mol
LogP4.26
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-yl)-2-methylguanidine;hydroiodide

1-[(4-bromophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-yl)-2-methylguanidine;hydroiodide (PubChem CID 111977394) has the molecular formula C18H21BrIN3O and a molecular weight of 502.19 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-yl)-2-methylguanidine;hydroiodide
PubChem CID111977394
Molecular FormulaC18H21BrIN3O
Molecular Weight502.19 g/mol
Exact Mass500.99
IUPAC Name1-[(4-bromophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Br)cc1)NC1CCOc2ccccc21.I
InChIInChI=1S/C18H20BrN3O.HI/c1-20-18(21-12-13-6-8-14(19)9-7-13)22-16-10-11-23-17-5-3-2-4-15(16)17;/h2-9,16H,10-12H2,1H3,(H2,20,21,22);1H
InChIKeyIUHANVOYEQKOEL-UHFFFAOYSA-N
XLogP4.26
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.19
LogP ≤ 54.26
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[N'-[(4-bromophenyl)methyl]-N-(3,4-dihydro-2H-chromen-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111977390
1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 167867961
1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-(2-prop-2-ynylsulfanylethyl)guanidine
CID 119160587
1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515320
1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111316054
N-cyclopropyl-4-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-methylcarbamimidoyl]amino]butanamide
CID 111316036
1-(3,4-dihydro-2H-chromen-4-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine
CID 119156870
1-[(4-bromophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111875719
1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide
CID 111835514
N-(4-bromophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43194572
2-[(4-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine
CID 111316022
1-[(4-bromophenyl)methyl]-3-(1-ethylsulfonylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 111977953

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-yl)-2-methylguanidine;hydroiodide (CID 111977394) is 1-[(4-bromophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-yl)-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(Br)cc1)NC1CCOc2ccccc21.I.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-yl)-2-methylguanidine;hydroiodide?
The InChIKey is IUHANVOYEQKOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O.HI/c1-20-18(21-12-13-6-8-14(19)9-7-13)22-16-10-11-23-17-5-3-2-4-15(16)17;/h2-9,16H,10-12H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-[(4-bromophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-yl)-2-methylguanidine;hydroiodide?
1-[(4-bromophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-yl)-2-methylguanidine;hydroiodide has a molecular weight of 502.19 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111977394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).