1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine

C23H32N4O3S — CID 111402799

IUPAC1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOC(C)c1ccccc1)NCc1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C23H32N4O3S/c1-18(20-7-4-3-5-8-20)30-16-6-15-25-23(24-2)26-17-19-9-13-22(14-10-19)31(28,29)27-21-11-12-21/h3-5,7-10,13-14,18,21,27H,6,11-12,15-17H2,1-2H3,(H2,24,25,26)
InChIKeyHZWVVZXTKWRHEE-UHFFFAOYSA-N
MW444.60 g/mol
LogP2.96
Rot. Bonds11

About 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine

1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine (PubChem CID 111402799) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
PubChem CID111402799
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOC(C)c1ccccc1)NCc1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C23H32N4O3S/c1-18(20-7-4-3-5-8-20)30-16-6-15-25-23(24-2)26-17-19-9-13-22(14-10-19)31(28,29)27-21-11-12-21/h3-5,7-10,13-14,18,21,27H,6,11-12,15-17H2,1-2H3,(H2,24,25,26)
InChIKeyHZWVVZXTKWRHEE-UHFFFAOYSA-N
XLogP2.96
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.96
H-Bond Donors ≤ 53
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

1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403066
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895843
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111389877
1-[(4-cyanophenyl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403091
2-methyl-N-[4-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111403367
1-[3-(azepan-1-yl)propyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111325414
N-benzyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111403784
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111402768
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403869
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237570
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403571
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111386653

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The IUPAC name of 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine (CID 111402799) is 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine.
What is the SMILES notation for 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The canonical SMILES for 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine is C/N=C(\NCCCOC(C)c1ccccc1)NCc1ccc(S(=O)(=O)NC2CC2)cc1.
What is the InChIKey of 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The InChIKey is HZWVVZXTKWRHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-18(20-7-4-3-5-8-20)30-16-6-15-25-23(24-2)26-17-19-9-13-22(14-10-19)31(28,29)27-21-11-12-21/h3-5,7-10,13-14,18,21,27H,6,11-12,15-17H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine has a molecular weight of 444.60 g/mol, XLogP of 2.96, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine is sourced from PubChem (CID 111402799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).