1-[2-(4-chlorophenoxy)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine

C18H25ClN4O3 — CID 111500863

IUPAC1-[2-(4-chlorophenoxy)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCCN1C(=O)CCCC1=O)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C18H25ClN4O3/c1-20-18(21-10-11-23-16(24)4-3-5-17(23)25)22(2)12-13-26-15-8-6-14(19)7-9-15/h6-9H,3-5,10-13H2,1-2H3,(H,20,21)
InChIKeyAMJKXFCVBNYVAM-UHFFFAOYSA-N
MW380.88 g/mol
LogP1.77
Rot. Bonds7

About 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine

1-[2-(4-chlorophenoxy)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine (PubChem CID 111500863) has the molecular formula C18H25ClN4O3 and a molecular weight of 380.88 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine
PubChem CID111500863
Molecular FormulaC18H25ClN4O3
Molecular Weight380.88 g/mol
Exact Mass380.16
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCCN1C(=O)CCCC1=O)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C18H25ClN4O3/c1-20-18(21-10-11-23-16(24)4-3-5-17(23)25)22(2)12-13-26-15-8-6-14(19)7-9-15/h6-9H,3-5,10-13H2,1-2H3,(H,20,21)
InChIKeyAMJKXFCVBNYVAM-UHFFFAOYSA-N
XLogP1.77
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 51.77
H-Bond Donors ≤ 51
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenoxy)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111308109
1-[2-(4-chlorophenoxy)ethyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 111308272
1-[2-(4-chlorophenoxy)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethylguanidine
CID 111308154
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111308087
1-[2-(4-chlorophenoxy)ethyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1,2-dimethylguanidine
CID 111308188
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(ethylsulfonylamino)propyl]-1,2-dimethylguanidine
CID 111308468
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111308579
1-[2-(4-chlorophenoxy)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine
CID 109392178
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-prop-2-enylguanidine;hydroiodide
CID 111308273
1-[2-(4-chlorophenoxy)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109392177
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111308617
1-[(4-bromophenyl)methyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine
CID 111500787

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine (CID 111500863) is 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine is C/N=C(/NCCN1C(=O)CCCC1=O)N(C)CCOc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine?
The InChIKey is AMJKXFCVBNYVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O3/c1-20-18(21-10-11-23-16(24)4-3-5-17(23)25)22(2)12-13-26-15-8-6-14(19)7-9-15/h6-9H,3-5,10-13H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine?
1-[2-(4-chlorophenoxy)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine has a molecular weight of 380.88 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111500863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).