1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine

C19H21ClN4O3 — CID 119159447

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1Cl
InChIInChI=1S/C19H21ClN4O3/c1-27-14-5-4-12(9-13(14)20)23-19(21)22-6-7-24-17(25)15-10-2-3-11(8-10)16(15)18(24)26/h2-5,9-11,15-16H,6-8H2,1H3,(H3,21,22,23)
InChIKeyDMHGUGXKEKRNOB-UHFFFAOYSA-N
MW388.86 g/mol
LogP1.88
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine

1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine (PubChem CID 119159447) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine
PubChem CID119159447
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1Cl
InChIInChI=1S/C19H21ClN4O3/c1-27-14-5-4-12(9-13(14)20)23-19(21)22-6-7-24-17(25)15-10-2-3-11(8-10)16(15)18(24)26/h2-5,9-11,15-16H,6-8H2,1H3,(H3,21,22,23)
InChIKeyDMHGUGXKEKRNOB-UHFFFAOYSA-N
XLogP1.88
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine;hydroiodide
CID 119159446
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine
CID 119147887
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111091691
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915
1-(3-chloro-4-methoxyphenyl)-2-(cyclobutylmethyl)guanidine
CID 119118884
1-(3-chloro-4-methoxyphenyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111062155
N-(3-chloro-4-methylphenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98592136
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111059159

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine (CID 119159447) is 1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine is COc1ccc(N/C(N)=N/CCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine?
The InChIKey is DMHGUGXKEKRNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-27-14-5-4-12(9-13(14)20)23-19(21)22-6-7-24-17(25)15-10-2-3-11(8-10)16(15)18(24)26/h2-5,9-11,15-16H,6-8H2,1H3,(H3,21,22,23).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine?
1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine has a molecular weight of 388.86 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]guanidine is sourced from PubChem (CID 119159447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).