1-(2-methylsulfonylethyl)-2-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine

C21H35N3O5S — CID 111872501

IUPAC1-(2-methylsulfonylethyl)-2-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C)Oc1ccc(N/C(=N/CCCOCC2CCCO2)NCCS(C)(=O)=O)cc1
InChIInChI=1S/C21H35N3O5S/c1-17(2)29-19-9-7-18(8-10-19)24-21(23-12-15-30(3,25)26)22-11-5-13-27-16-20-6-4-14-28-20/h7-10,17,20H,4-6,11-16H2,1-3H3,(H2,22,23,24)
InChIKeyDRIVUQNJBMGHRR-UHFFFAOYSA-N
MW441.59 g/mol
LogP2.46
Rot. Bonds12

About 1-(2-methylsulfonylethyl)-2-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine

1-(2-methylsulfonylethyl)-2-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111872501) has the molecular formula C21H35N3O5S and a molecular weight of 441.59 g/mol. Its IUPAC name is 1-(2-methylsulfonylethyl)-2-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name1-(2-methylsulfonylethyl)-2-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111872501
Molecular FormulaC21H35N3O5S
Molecular Weight441.59 g/mol
Exact Mass441.23
IUPAC Name1-(2-methylsulfonylethyl)-2-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C)Oc1ccc(N/C(=N/CCCOCC2CCCO2)NCCS(C)(=O)=O)cc1
InChIInChI=1S/C21H35N3O5S/c1-17(2)29-19-9-7-18(8-10-19)24-21(23-12-15-30(3,25)26)22-11-5-13-27-16-20-6-4-14-28-20/h7-10,17,20H,4-6,11-16H2,1-3H3,(H2,22,23,24)
InChIKeyDRIVUQNJBMGHRR-UHFFFAOYSA-N
XLogP2.46
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[[N'-[3-(oxolan-2-ylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111872476
N,N-dimethyl-3-[[N'-[3-(oxolan-2-ylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanamide
CID 111872553
2-[3-(oxolan-2-ylmethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-prop-2-ynylguanidine
CID 136922324
N-cyclopropyl-2-[[[3-(oxolan-2-ylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111872718
2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111872560
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-methylbutyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111494794
3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111869056
2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111868973
N-cyclopropyl-4-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]butanamide;hydroiodide
CID 111869519
1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872125
N-[2-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111871777
methyl 3-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111871890

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethyl)-2-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 1-(2-methylsulfonylethyl)-2-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine (CID 111872501) is 1-(2-methylsulfonylethyl)-2-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 1-(2-methylsulfonylethyl)-2-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 1-(2-methylsulfonylethyl)-2-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine is CC(C)Oc1ccc(N/C(=N/CCCOCC2CCCO2)NCCS(C)(=O)=O)cc1.
What is the InChIKey of 1-(2-methylsulfonylethyl)-2-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is DRIVUQNJBMGHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O5S/c1-17(2)29-19-9-7-18(8-10-19)24-21(23-12-15-30(3,25)26)22-11-5-13-27-16-20-6-4-14-28-20/h7-10,17,20H,4-6,11-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(2-methylsulfonylethyl)-2-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
1-(2-methylsulfonylethyl)-2-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 441.59 g/mol, XLogP of 2.46, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethyl)-2-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111872501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).