1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine

C16H30N4O4S — CID 111399131

IUPAC1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
SMILESCCN(CCCN/C(=N\C)NCCCOCc1ccco1)S(C)(=O)=O
InChIInChI=1S/C16H30N4O4S/c1-4-20(25(3,21)22)11-6-9-18-16(17-2)19-10-7-12-23-14-15-8-5-13-24-15/h5,8,13H,4,6-7,9-12,14H2,1-3H3,(H2,17,18,19)
InChIKeyGRRDQFAUEMAOKF-UHFFFAOYSA-N
MW374.51 g/mol
LogP1.02
Rot. Bonds12

About 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine

1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine (PubChem CID 111399131) has the molecular formula C16H30N4O4S and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
PubChem CID111399131
Molecular FormulaC16H30N4O4S
Molecular Weight374.51 g/mol
Exact Mass374.20
IUPAC Name1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
SMILESCCN(CCCN/C(=N\C)NCCCOCc1ccco1)S(C)(=O)=O
InChIInChI=1S/C16H30N4O4S/c1-4-20(25(3,21)22)11-6-9-18-16(17-2)19-10-7-12-23-14-15-8-5-13-24-15/h5,8,13H,4,6-7,9-12,14H2,1-3H3,(H2,17,18,19)
InChIKeyGRRDQFAUEMAOKF-UHFFFAOYSA-N
XLogP1.02
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354606
1-[2-(benzenesulfonyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398556
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111398997
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(furan-2-ylmethyl)guanidine
CID 110938928
1-(3-butoxypropyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111240414
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979106
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111400033
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398996
1-[3-(furan-2-ylmethoxy)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111399917
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405113
1-[3-(furan-2-ylmethoxy)propyl]-3-(3-methoxybutyl)-2-methylguanidine
CID 71931000
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111398427

Frequently Asked Questions

What is the IUPAC name of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine (CID 111399131) is 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine is CCN(CCCN/C(=N\C)NCCCOCc1ccco1)S(C)(=O)=O.
What is the InChIKey of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The InChIKey is GRRDQFAUEMAOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O4S/c1-4-20(25(3,21)22)11-6-9-18-16(17-2)19-10-7-12-23-14-15-8-5-13-24-15/h5,8,13H,4,6-7,9-12,14H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine has a molecular weight of 374.51 g/mol, XLogP of 1.02, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111399131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).