2-[[N-[(2,4-dimethylphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C21H29N5O3S — CID 111364903

IUPAC2-[[N-[(2,4-dimethylphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCc1ccc(CN/C(=N/Cc2ccc(S(N)(=O)=O)cc2)NCC(=O)N(C)C)c(C)c1
InChIInChI=1S/C21H29N5O3S/c1-15-5-8-18(16(2)11-15)13-24-21(25-14-20(27)26(3)4)23-12-17-6-9-19(10-7-17)30(22,28)29/h5-11H,12-14H2,1-4H3,(H2,22,28,29)(H2,23,24,25)
InChIKeyKYORMPXMGVFEEG-UHFFFAOYSA-N
MW431.56 g/mol
LogP1.27
Rot. Bonds7

About 2-[[N-[(2,4-dimethylphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-[(2,4-dimethylphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111364903) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-[[N-[(2,4-dimethylphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-[(2,4-dimethylphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111364903
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name2-[[N-[(2,4-dimethylphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCc1ccc(CN/C(=N/Cc2ccc(S(N)(=O)=O)cc2)NCC(=O)N(C)C)c(C)c1
InChIInChI=1S/C21H29N5O3S/c1-15-5-8-18(16(2)11-15)13-24-21(25-14-20(27)26(3)4)23-12-17-6-9-19(10-7-17)30(22,28)29/h5-11H,12-14H2,1-4H3,(H2,22,28,29)(H2,23,24,25)
InChIKeyKYORMPXMGVFEEG-UHFFFAOYSA-N
XLogP1.27
TPSA116.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 51.27
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'}

Analyze 2-[[N-[(2,4-dimethylphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[N'-[(4-chlorophenyl)methyl]-N-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111131452
2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364825
2-[[N-[(2-methoxyphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111218181
N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111346205
N,N-dimethyl-2-[[N-pentyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111129287
N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 110978839
2-[[N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034164
2-[[N-(2-methoxyethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110941873
N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 110978838
2-[[N-hexyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111161313
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111938124
N,N-dimethyl-2-[[N-nonyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111365968

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(2,4-dimethylphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-[(2,4-dimethylphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111364903) is 2-[[N-[(2,4-dimethylphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-[(2,4-dimethylphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-[(2,4-dimethylphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is Cc1ccc(CN/C(=N/Cc2ccc(S(N)(=O)=O)cc2)NCC(=O)N(C)C)c(C)c1.
What is the InChIKey of 2-[[N-[(2,4-dimethylphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is KYORMPXMGVFEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-15-5-8-18(16(2)11-15)13-24-21(25-14-20(27)26(3)4)23-12-17-6-9-19(10-7-17)30(22,28)29/h5-11H,12-14H2,1-4H3,(H2,22,28,29)(H2,23,24,25).
What are the key properties of 2-[[N-[(2,4-dimethylphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-[(2,4-dimethylphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 431.56 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(2,4-dimethylphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111364903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).