1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine

C17H29N3O2 — CID 111171807

IUPAC1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
SMILESC/N=C(\NCCOCCOC)NC(C)CCc1ccccc1
InChIInChI=1S/C17H29N3O2/c1-15(9-10-16-7-5-4-6-8-16)20-17(18-2)19-11-12-22-14-13-21-3/h4-8,15H,9-14H2,1-3H3,(H2,18,19,20)
InChIKeyCOKFSCGHBROZOS-UHFFFAOYSA-N
MW307.44 g/mol
LogP1.84
Rot. Bonds10

About 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine

1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine (PubChem CID 111171807) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
PubChem CID111171807
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
SMILESC/N=C(\NCCOCCOC)NC(C)CCc1ccccc1
InChIInChI=1S/C17H29N3O2/c1-15(9-10-16-7-5-4-6-8-16)20-17(18-2)19-11-12-22-14-13-21-3/h4-8,15H,9-14H2,1-3H3,(H2,18,19,20)
InChIKeyCOKFSCGHBROZOS-UHFFFAOYSA-N
XLogP1.84
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171806
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134479
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198733
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203382
methyl 5-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]pentanoate
CID 111172561
1-benzyl-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110952649
1-butan-2-yl-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine
CID 110943648
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine
CID 111965273
ethyl 4-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]butanoate;hydroiodide
CID 111172642
1-(2-benzylsulfinylethyl)-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111761608
2-methyl-1-(4-methylsulfanylbutyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111792832
2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111970962

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine?
The IUPAC name of 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine (CID 111171807) is 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine.
What is the SMILES notation for 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine?
The canonical SMILES for 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine is C/N=C(\NCCOCCOC)NC(C)CCc1ccccc1.
What is the InChIKey of 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine?
The InChIKey is COKFSCGHBROZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-15(9-10-16-7-5-4-6-8-16)20-17(18-2)19-11-12-22-14-13-21-3/h4-8,15H,9-14H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine?
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine has a molecular weight of 307.44 g/mol, XLogP of 1.84, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine is sourced from PubChem (CID 111171807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).