2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(3-methylsulfonylpropyl)guanidine

C18H29N3O3S — CID 111577032

IUPAC2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(3-methylsulfonylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1OCC1CC1)NCCCS(C)(=O)=O
InChIInChI=1S/C18H29N3O3S/c1-3-19-18(20-11-6-12-25(2,22)23)21-13-16-7-4-5-8-17(16)24-14-15-9-10-15/h4-5,7-8,15H,3,6,9-14H2,1-2H3,(H2,19,20,21)
InChIKeyQPMRKFYWVGTCNO-UHFFFAOYSA-N
MW367.52 g/mol
LogP1.97
Rot. Bonds10

About 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(3-methylsulfonylpropyl)guanidine

2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(3-methylsulfonylpropyl)guanidine (PubChem CID 111577032) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(3-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(3-methylsulfonylpropyl)guanidine
PubChem CID111577032
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(3-methylsulfonylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1OCC1CC1)NCCCS(C)(=O)=O
InChIInChI=1S/C18H29N3O3S/c1-3-19-18(20-11-6-12-25(2,22)23)21-13-16-7-4-5-8-17(16)24-14-15-9-10-15/h4-5,7-8,15H,3,6,9-14H2,1-2H3,(H2,19,20,21)
InChIKeyQPMRKFYWVGTCNO-UHFFFAOYSA-N
XLogP1.97
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide
CID 111576912
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111577072
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111576886
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111577506
1-[4-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111577975
N-[2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111577076
1-(cyclopropylmethyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111867474
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111577293
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 111577649
N-[2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111577237
N-benzyl-2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide
CID 111576909
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111986047

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(3-methylsulfonylpropyl)guanidine?
The IUPAC name of 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(3-methylsulfonylpropyl)guanidine (CID 111577032) is 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(3-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(3-methylsulfonylpropyl)guanidine?
The canonical SMILES for 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(3-methylsulfonylpropyl)guanidine is CCN/C(=N\Cc1ccccc1OCC1CC1)NCCCS(C)(=O)=O.
What is the InChIKey of 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(3-methylsulfonylpropyl)guanidine?
The InChIKey is QPMRKFYWVGTCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-3-19-18(20-11-6-12-25(2,22)23)21-13-16-7-4-5-8-17(16)24-14-15-9-10-15/h4-5,7-8,15H,3,6,9-14H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(3-methylsulfonylpropyl)guanidine?
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(3-methylsulfonylpropyl)guanidine has a molecular weight of 367.52 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(3-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 111577032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).