1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine

C19H28N4O3 — CID 111501517

IUPAC1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN1C(=O)CCCC1=O)NC(C)c1cc(C)ccc1OC
InChIInChI=1S/C19H28N4O3/c1-13-8-9-16(26-4)15(12-13)14(2)22-19(20-3)21-10-11-23-17(24)6-5-7-18(23)25/h8-9,12,14H,5-7,10-11H2,1-4H3,(H2,20,21,22)
InChIKeyKODKQJLTXFLDDY-UHFFFAOYSA-N
MW360.46 g/mol
LogP1.77
Rot. Bonds6

About 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine

1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine (PubChem CID 111501517) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
PubChem CID111501517
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN1C(=O)CCCC1=O)NC(C)c1cc(C)ccc1OC
InChIInChI=1S/C19H28N4O3/c1-13-8-9-16(26-4)15(12-13)14(2)22-19(20-3)21-10-11-23-17(24)6-5-7-18(23)25/h8-9,12,14H,5-7,10-11H2,1-4H3,(H2,20,21,22)
InChIKeyKODKQJLTXFLDDY-UHFFFAOYSA-N
XLogP1.77
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.77
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-bromophenyl)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methylguanidine
CID 111500991
1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 75371872
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine
CID 111501079
1-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111386410
1-cyclobutyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 119153551
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111985036
2-[[N-[1-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501519
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111125264
2-[3-[[[N-[1-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111985039
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3,4-dimethylbenzamide
CID 84966349
N-[1-(2-methoxy-5-methylphenyl)ethyl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 51220443
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9262557

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine (CID 111501517) is 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine is C/N=C(\NCCN1C(=O)CCCC1=O)NC(C)c1cc(C)ccc1OC.
What is the InChIKey of 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine?
The InChIKey is KODKQJLTXFLDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-13-8-9-16(26-4)15(12-13)14(2)22-19(20-3)21-10-11-23-17(24)6-5-7-18(23)25/h8-9,12,14H,5-7,10-11H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine?
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine has a molecular weight of 360.46 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111501517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).