2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine

C16H29N3OS — CID 111673116

IUPAC2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
SMILESC/N=C(\NCCOCC(C)C)NCC(C)Cc1cccs1
InChIInChI=1S/C16H29N3OS/c1-13(2)12-20-8-7-18-16(17-4)19-11-14(3)10-15-6-5-9-21-15/h5-6,9,13-14H,7-8,10-12H2,1-4H3,(H2,17,18,19)
InChIKeyFHAPFHCFGPCPOR-UHFFFAOYSA-N
MW311.50 g/mol
LogP2.76
Rot. Bonds9

About 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine

2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine (PubChem CID 111673116) has the molecular formula C16H29N3OS and a molecular weight of 311.50 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
PubChem CID111673116
Molecular FormulaC16H29N3OS
Molecular Weight311.50 g/mol
Exact Mass311.20
IUPAC Name2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
SMILESC/N=C(\NCCOCC(C)C)NCC(C)Cc1cccs1
InChIInChI=1S/C16H29N3OS/c1-13(2)12-20-8-7-18-16(17-4)19-11-14(3)10-15-6-5-9-21-15/h5-6,9,13-14H,7-8,10-12H2,1-4H3,(H2,17,18,19)
InChIKeyFHAPFHCFGPCPOR-UHFFFAOYSA-N
XLogP2.76
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 52.76
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-methoxyethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111491932
1-(2-methoxyethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111491931
2-methyl-1-(3-methylbutyl)-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111494987
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516658
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673940
1-ethyl-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673325
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111510571
methyl 7-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate
CID 111673690
N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111673542
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111516755
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673077
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011938

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine (CID 111673116) is 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine is C/N=C(\NCCOCC(C)C)NCC(C)Cc1cccs1.
What is the InChIKey of 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The InChIKey is FHAPFHCFGPCPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3OS/c1-13(2)12-20-8-7-18-16(17-4)19-11-14(3)10-15-6-5-9-21-15/h5-6,9,13-14H,7-8,10-12H2,1-4H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine has a molecular weight of 311.50 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 111673116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).