1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide

C18H21ClIN3O2 — CID 111860591

IUPAC1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(Cl)c1)Nc1ccc2c(c1)OCCCO2.I
InChIInChI=1S/C18H20ClN3O2.HI/c1-20-18(21-12-13-4-2-5-14(19)10-13)22-15-6-7-16-17(11-15)24-9-3-8-23-16;/h2,4-7,10-11H,3,8-9,12H2,1H3,(H2,20,21,22);1H
InChIKeyFOGNNUPMUCFTQW-UHFFFAOYSA-N
MW473.74 g/mol
LogP4.31
Rot. Bonds3

About 1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide

1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide (PubChem CID 111860591) has the molecular formula C18H21ClIN3O2 and a molecular weight of 473.74 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide
PubChem CID111860591
Molecular FormulaC18H21ClIN3O2
Molecular Weight473.74 g/mol
Exact Mass473.04
IUPAC Name1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(Cl)c1)Nc1ccc2c(c1)OCCCO2.I
InChIInChI=1S/C18H20ClN3O2.HI/c1-20-18(21-12-13-4-2-5-14(19)10-13)22-15-6-7-16-17(11-15)24-9-3-8-23-16;/h2,4-7,10-11H,3,8-9,12H2,1H3,(H2,20,21,22);1H
InChIKeyFOGNNUPMUCFTQW-UHFFFAOYSA-N
XLogP4.31
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.74
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111860610
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111863869
2-[(3-chlorophenyl)methylcarbamoylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 110615523
1-cyclohexyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine;hydroiodide
CID 110957567
2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 56923008
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111176467
N-[3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111843827
1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide
CID 111835514
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957702
(2R)-2-[(R)-(3-chlorophenyl)methylsulfinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 95329104
1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide
CID 111870788
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111230444

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide (CID 111860591) is 1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccc(Cl)c1)Nc1ccc2c(c1)OCCCO2.I.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide?
The InChIKey is FOGNNUPMUCFTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2.HI/c1-20-18(21-12-13-4-2-5-14(19)10-13)22-15-6-7-16-17(11-15)24-9-3-8-23-16;/h2,4-7,10-11H,3,8-9,12H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide?
1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide has a molecular weight of 473.74 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111860591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).