1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine

C23H35N5O2S — CID 111010781

IUPAC1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1NS(C)(=O)=O)NCC(c1ccccc1)N(CC)CC
InChIInChI=1S/C23H35N5O2S/c1-5-24-23(25-17-20-15-11-12-16-21(20)27-31(4,29)30)26-18-22(28(6-2)7-3)19-13-9-8-10-14-19/h8-16,22,27H,5-7,17-18H2,1-4H3,(H2,24,25,26)
InChIKeyDJPXJUDKSVLSSU-UHFFFAOYSA-N
MW445.63 g/mol
LogP3.20
Rot. Bonds11

About 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine

1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine (PubChem CID 111010781) has the molecular formula C23H35N5O2S and a molecular weight of 445.63 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine
PubChem CID111010781
Molecular FormulaC23H35N5O2S
Molecular Weight445.63 g/mol
Exact Mass445.25
IUPAC Name1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1NS(C)(=O)=O)NCC(c1ccccc1)N(CC)CC
InChIInChI=1S/C23H35N5O2S/c1-5-24-23(25-17-20-15-11-12-16-21(20)27-31(4,29)30)26-18-22(28(6-2)7-3)19-13-9-8-10-14-19/h8-16,22,27H,5-7,17-18H2,1-4H3,(H2,24,25,26)
InChIKeyDJPXJUDKSVLSSU-UHFFFAOYSA-N
XLogP3.20
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326688
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine
CID 111248521
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111199894
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111635509
1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111011168
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111266568
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339502
1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111694293
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111280450
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685291
2-[[[[2-(diethylamino)-2-phenylethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111011119
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine
CID 111698799

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine (CID 111010781) is 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1NS(C)(=O)=O)NCC(c1ccccc1)N(CC)CC.
What is the InChIKey of 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine?
The InChIKey is DJPXJUDKSVLSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2S/c1-5-24-23(25-17-20-15-11-12-16-21(20)27-31(4,29)30)26-18-22(28(6-2)7-3)19-13-9-8-10-14-19/h8-16,22,27H,5-7,17-18H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine?
1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine has a molecular weight of 445.63 g/mol, XLogP of 3.20, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine is sourced from PubChem (CID 111010781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).