2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide

C21H37IN4O — CID 111549148

IUPAC2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
SMILESC/N=C(/NCCCc1ccc(C(C)C)cc1)NCCNC(=O)C(C)(C)C.I
InChIInChI=1S/C21H36N4O.HI/c1-16(2)18-11-9-17(10-12-18)8-7-13-24-20(22-6)25-15-14-23-19(26)21(3,4)5;/h9-12,16H,7-8,13-15H2,1-6H3,(H,23,26)(H2,22,24,25);1H
InChIKeyVDGHMRJTJXKRBO-UHFFFAOYSA-N
MW488.46 g/mol
LogP3.69
Rot. Bonds8

About 2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide

2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide (PubChem CID 111549148) has the molecular formula C21H37IN4O and a molecular weight of 488.46 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
PubChem CID111549148
Molecular FormulaC21H37IN4O
Molecular Weight488.46 g/mol
Exact Mass488.20
IUPAC Name2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
SMILESC/N=C(/NCCCc1ccc(C(C)C)cc1)NCCNC(=O)C(C)(C)C.I
InChIInChI=1S/C21H36N4O.HI/c1-16(2)18-11-9-17(10-12-18)8-7-13-24-20(22-6)25-15-14-23-19(26)21(3,4)5;/h9-12,16H,7-8,13-15H2,1-6H3,(H,23,26)(H2,22,24,25);1H
InChIKeyVDGHMRJTJXKRBO-UHFFFAOYSA-N
XLogP3.69
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide 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

1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549261
N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111549210
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549267
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111979818
N-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111230275
2-methyl-1-[3-(4-propan-2-ylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111549212
1-(2-ethoxyethyl)-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549448
N-methyl-2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 111979831
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111549463
N-[2-[[N-[1-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111319840
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549251
2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide
CID 111403927

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The IUPAC name of 2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide (CID 111549148) is 2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide.
What is the SMILES notation for 2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The canonical SMILES for 2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide is C/N=C(/NCCCc1ccc(C(C)C)cc1)NCCNC(=O)C(C)(C)C.I.
What is the InChIKey of 2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The InChIKey is VDGHMRJTJXKRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O.HI/c1-16(2)18-11-9-17(10-12-18)8-7-13-24-20(22-6)25-15-14-23-19(26)21(3,4)5;/h9-12,16H,7-8,13-15H2,1-6H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of 2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide has a molecular weight of 488.46 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide is sourced from PubChem (CID 111549148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).