N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]acetamide

C22H30N4O3S — CID 110047054

IUPACN,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]acetamide
SMILESCc1cc(C/N=C(\NCCc2ccccc2)NCC(=O)N(C)C)ccc1S(C)(=O)=O
InChIInChI=1S/C22H30N4O3S/c1-17-14-19(10-11-20(17)30(4,28)29)15-24-22(25-16-21(27)26(2)3)23-13-12-18-8-6-5-7-9-18/h5-11,14H,12-13,15-16H2,1-4H3,(H2,23,24,25)
InChIKeyDTXSSCHHGKVOGQ-UHFFFAOYSA-N
MW430.57 g/mol
LogP1.76
Rot. Bonds8

About N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]acetamide

N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]acetamide (PubChem CID 110047054) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]acetamide
PubChem CID110047054
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC NameN,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]acetamide
SMILESCc1cc(C/N=C(\NCCc2ccccc2)NCC(=O)N(C)C)ccc1S(C)(=O)=O
InChIInChI=1S/C22H30N4O3S/c1-17-14-19(10-11-20(17)30(4,28)29)15-24-22(25-16-21(27)26(2)3)23-13-12-18-8-6-5-7-9-18/h5-11,14H,12-13,15-16H2,1-4H3,(H2,23,24,25)
InChIKeyDTXSSCHHGKVOGQ-UHFFFAOYSA-N
XLogP1.76
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]acetamide 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

N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide
CID 110047086
N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 110047041
2-[[N'-[(3-chlorophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111540131
2-[[N'-benzyl-N-[2-(3,5-dimethylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111649192
2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111753546
2-[[N'-benzyl-N-[2-(4-fluoro-2-methylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044924
N,N-dimethyl-2-[[N-(2-phenylethyl)-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111751711
2-[(N'-benzyl-N-tert-butylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 110966560
2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751678
N,N-dimethyl-2-[[N-(3-phenylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111860822
2-[(N'-benzyl-N-tert-butylcarbamimidoyl)amino]-N,N-dimethylacetamide;hydroiodide
CID 110966559
2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111541435

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]acetamide (CID 110047054) is N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]acetamide is Cc1cc(C/N=C(\NCCc2ccccc2)NCC(=O)N(C)C)ccc1S(C)(=O)=O.
What is the InChIKey of N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]acetamide?
The InChIKey is DTXSSCHHGKVOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-17-14-19(10-11-20(17)30(4,28)29)15-24-22(25-16-21(27)26(2)3)23-13-12-18-8-6-5-7-9-18/h5-11,14H,12-13,15-16H2,1-4H3,(H2,23,24,25).
What are the key properties of N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]acetamide?
N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]acetamide has a molecular weight of 430.57 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]acetamide is sourced from PubChem (CID 110047054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).