N-benzyl-3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide

C22H31IN4O2 — CID 111273954

IUPACN-benzyl-3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)N(C)Cc1ccccc1)N(C)CCOc1ccccc1.I
InChIInChI=1S/C22H30N4O2.HI/c1-23-22(25(2)16-17-28-20-12-8-5-9-13-20)24-15-14-21(27)26(3)18-19-10-6-4-7-11-19;/h4-13H,14-18H2,1-3H3,(H,23,24);1H
InChIKeyCJSYPGLBIXHTHY-UHFFFAOYSA-N
MW510.42 g/mol
LogP3.24
Rot. Bonds9

About N-benzyl-3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide

N-benzyl-3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide (PubChem CID 111273954) has the molecular formula C22H31IN4O2 and a molecular weight of 510.42 g/mol. Its IUPAC name is N-benzyl-3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
PubChem CID111273954
Molecular FormulaC22H31IN4O2
Molecular Weight510.42 g/mol
Exact Mass510.15
IUPAC NameN-benzyl-3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)N(C)Cc1ccccc1)N(C)CCOc1ccccc1.I
InChIInChI=1S/C22H30N4O2.HI/c1-23-22(25(2)16-17-28-20-12-8-5-9-13-20)24-15-14-21(27)26(3)18-19-10-6-4-7-11-19;/h4-13H,14-18H2,1-3H3,(H,23,24);1H
InChIKeyCJSYPGLBIXHTHY-UHFFFAOYSA-N
XLogP3.24
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-benzyl-3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-methylpropanamide
CID 111273955
methyl 5-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate;hydroiodide
CID 111273542
N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methylpropanamide
CID 111282119
3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
CID 111273297
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(2-phenoxyethyl)guanidine
CID 111274449
N-[2-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111273615
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111271914
N-cyclopropyl-4-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111273396
3-[[3-(2-methoxyethoxy)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273332
3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273744
3-[(3-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273598
2-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-phenylacetamide
CID 111273347

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
The IUPAC name of N-benzyl-3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide (CID 111273954) is N-benzyl-3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide.
What is the SMILES notation for N-benzyl-3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
The canonical SMILES for N-benzyl-3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide is C/N=C(/NCCC(=O)N(C)Cc1ccccc1)N(C)CCOc1ccccc1.I.
What is the InChIKey of N-benzyl-3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
The InChIKey is CJSYPGLBIXHTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.HI/c1-23-22(25(2)16-17-28-20-12-8-5-9-13-20)24-15-14-21(27)26(3)18-19-10-6-4-7-11-19;/h4-13H,14-18H2,1-3H3,(H,23,24);1H.
What are the key properties of N-benzyl-3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
N-benzyl-3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide is sourced from PubChem (CID 111273954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).