2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(3-sulfamoylphenyl)methyl]guanidine

C17H28N4O4S — CID 111408131

IUPAC2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(3-sulfamoylphenyl)methyl]guanidine
SMILESC/N=C(\NCCCOCC1CCCO1)NCc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C17H28N4O4S/c1-19-17(20-8-4-9-24-13-15-6-3-10-25-15)21-12-14-5-2-7-16(11-14)26(18,22)23/h2,5,7,11,15H,3-4,6,8-10,12-13H2,1H3,(H2,18,22,23)(H2,19,20,21)
InChIKeyPMSLCZASYYOPBZ-UHFFFAOYSA-N
MW384.50 g/mol
LogP0.58
Rot. Bonds9

About 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(3-sulfamoylphenyl)methyl]guanidine

2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(3-sulfamoylphenyl)methyl]guanidine (PubChem CID 111408131) has the molecular formula C17H28N4O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(3-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(3-sulfamoylphenyl)methyl]guanidine
PubChem CID111408131
Molecular FormulaC17H28N4O4S
Molecular Weight384.50 g/mol
Exact Mass384.18
IUPAC Name2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(3-sulfamoylphenyl)methyl]guanidine
SMILESC/N=C(\NCCCOCC1CCCO1)NCc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C17H28N4O4S/c1-19-17(20-8-4-9-24-13-15-6-3-10-25-15)21-12-14-5-2-7-16(11-14)26(18,22)23/h2,5,7,11,15H,3-4,6,8-10,12-13H2,1H3,(H2,18,22,23)(H2,19,20,21)
InChIKeyPMSLCZASYYOPBZ-UHFFFAOYSA-N
XLogP0.58
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 50.58
H-Bond Donors ≤ 53
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-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407911
1-[(3-butoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409730
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111776747
N-tert-butyl-3-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111408658
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111407659
2-methyl-N-[3-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111408841
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407462
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111358528
1-[(4-bromophenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111750044
N,N-dimethyl-4-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111409701
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408019
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 75421275

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(3-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(3-sulfamoylphenyl)methyl]guanidine (CID 111408131) is 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(3-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(3-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(3-sulfamoylphenyl)methyl]guanidine is C/N=C(\NCCCOCC1CCCO1)NCc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(3-sulfamoylphenyl)methyl]guanidine?
The InChIKey is PMSLCZASYYOPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O4S/c1-19-17(20-8-4-9-24-13-15-6-3-10-25-15)21-12-14-5-2-7-16(11-14)26(18,22)23/h2,5,7,11,15H,3-4,6,8-10,12-13H2,1H3,(H2,18,22,23)(H2,19,20,21).
What are the key properties of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(3-sulfamoylphenyl)methyl]guanidine?
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(3-sulfamoylphenyl)methyl]guanidine has a molecular weight of 384.50 g/mol, XLogP of 0.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(3-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 111408131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).