N-benzyl-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide

C17H22N4OS — CID 111892353

IUPACN-benzyl-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCC(=O)NCc1ccccc1)NCc1sccc1C
InChIInChI=1S/C17H22N4OS/c1-13-8-9-23-15(13)11-20-17(18-2)21-12-16(22)19-10-14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3,(H,19,22)(H2,18,20,21)
InChIKeyXIZAXZAPGUFZRF-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.04
Rot. Bonds6

About N-benzyl-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide

N-benzyl-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide (PubChem CID 111892353) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is N-benzyl-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide
PubChem CID111892353
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC NameN-benzyl-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCC(=O)NCc1ccccc1)NCc1sccc1C
InChIInChI=1S/C17H22N4OS/c1-13-8-9-23-15(13)11-20-17(18-2)21-12-16(22)19-10-14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3,(H,19,22)(H2,18,20,21)
InChIKeyXIZAXZAPGUFZRF-UHFFFAOYSA-N
XLogP2.04
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-benzyl-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]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-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide
CID 111893367
N-benzyl-2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111259110
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111245281
N-(3-fluorophenyl)-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111892650
1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893848
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893965
N-cyclohexyl-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide
CID 111892647
N-benzyl-N-methyl-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111893999
1-[(3-bromophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111883471
2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111893787
3-methyl-N-[3-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111893061
N-ethyl-3-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111892602

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-benzyl-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide (CID 111892353) is N-benzyl-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-benzyl-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-benzyl-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide is C/N=C(/NCC(=O)NCc1ccccc1)NCc1sccc1C.
What is the InChIKey of N-benzyl-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide?
The InChIKey is XIZAXZAPGUFZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-13-8-9-23-15(13)11-20-17(18-2)21-12-16(22)19-10-14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3,(H,19,22)(H2,18,20,21).
What are the key properties of N-benzyl-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide?
N-benzyl-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide has a molecular weight of 330.46 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111892353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).