2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide

C22H31IN4O — CID 111948604

IUPAC2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCCc1ccccc1)NCC(C)(C)c1ccccc1.I
InChIInChI=1S/C22H30N4O.HI/c1-22(2,19-12-8-5-9-13-19)17-26-21(23-3)25-16-20(27)24-15-14-18-10-6-4-7-11-18;/h4-13H,14-17H2,1-3H3,(H,24,27)(H2,23,25,26);1H
InChIKeyJIAVXDUCLLFPCL-UHFFFAOYSA-N
MW494.42 g/mol
LogP3.11
Rot. Bonds8

About 2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide

2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide (PubChem CID 111948604) has the molecular formula C22H31IN4O and a molecular weight of 494.42 g/mol. Its IUPAC name is 2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
PubChem CID111948604
Molecular FormulaC22H31IN4O
Molecular Weight494.42 g/mol
Exact Mass494.15
IUPAC Name2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCCc1ccccc1)NCC(C)(C)c1ccccc1.I
InChIInChI=1S/C22H30N4O.HI/c1-22(2,19-12-8-5-9-13-19)17-26-21(23-3)25-16-20(27)24-15-14-18-10-6-4-7-11-18;/h4-13H,14-17H2,1-3H3,(H,24,27)(H2,23,25,26);1H
InChIKeyJIAVXDUCLLFPCL-UHFFFAOYSA-N
XLogP3.11
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(N'-methyl-N-propylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111226914
2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111320737
2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111149751
2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111710110
2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111970962
2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111223424
N-benzyl-2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]acetamide
CID 111295693
2-methyl-1-(2-methyl-2-phenylpropyl)-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111947976
2-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]propanamide
CID 111928546
3-hydroxy-N-[2-oxo-2-(2-phenylethylamino)ethyl]-3-phenylbutanamide
CID 110025113
2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111588914
2-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111593330

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide (CID 111948604) is 2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide is C/N=C(\NCC(=O)NCCc1ccccc1)NCC(C)(C)c1ccccc1.I.
What is the InChIKey of 2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The InChIKey is JIAVXDUCLLFPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O.HI/c1-22(2,19-12-8-5-9-13-19)17-26-21(23-3)25-16-20(27)24-15-14-18-10-6-4-7-11-18;/h4-13H,14-17H2,1-3H3,(H,24,27)(H2,23,25,26);1H.
What are the key properties of 2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide has a molecular weight of 494.42 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide is sourced from PubChem (CID 111948604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).