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

C19H23ClIN3O — CID 111835514

IUPAC1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(Cl)c1)NCC1CCOc2ccccc21.I
InChIInChI=1S/C19H22ClN3O.HI/c1-21-19(22-12-14-5-4-6-16(20)11-14)23-13-15-9-10-24-18-8-3-2-7-17(15)18;/h2-8,11,15H,9-10,12-13H2,1H3,(H2,21,22,23);1H
InChIKeyUZMCZNSGBHRRLR-UHFFFAOYSA-N
MW471.77 g/mol
LogP4.19
Rot. Bonds4

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

1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide (PubChem CID 111835514) has the molecular formula C19H23ClIN3O and a molecular weight of 471.77 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide
PubChem CID111835514
Molecular FormulaC19H23ClIN3O
Molecular Weight471.77 g/mol
Exact Mass471.06
IUPAC Name1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(Cl)c1)NCC1CCOc2ccccc21.I
InChIInChI=1S/C19H22ClN3O.HI/c1-21-19(22-12-14-5-4-6-16(20)11-14)23-13-15-9-10-24-18-8-3-2-7-17(15)18;/h2-8,11,15H,9-10,12-13H2,1H3,(H2,21,22,23);1H
InChIKeyUZMCZNSGBHRRLR-UHFFFAOYSA-N
XLogP4.19
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.77
LogP ≤ 54.19
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'}

Analyze 1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine
CID 111835461
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111547360
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide
CID 111837416
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472093
1-[(3-chlorophenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137403
1-benzyl-3-(3,4-dihydro-2H-chromen-4-ylmethyl)urea
CID 110746942
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111837467
N-(3,4-dihydro-2H-chromen-4-ylmethyl)acetamide
CID 110709223
1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide
CID 111860591
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111839182
1-(3-chlorophenyl)-3-(3,4-dihydro-2H-chromen-4-yl)propan-2-amine
CID 104770108
1-[(3-chlorophenyl)methyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide
CID 111792981

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide (CID 111835514) is 1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccc(Cl)c1)NCC1CCOc2ccccc21.I.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide?
The InChIKey is UZMCZNSGBHRRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O.HI/c1-21-19(22-12-14-5-4-6-16(20)11-14)23-13-15-9-10-24-18-8-3-2-7-17(15)18;/h2-8,11,15H,9-10,12-13H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide?
1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide has a molecular weight of 471.77 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111835514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).