2-[[N'-benzyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C22H31IN4O2 — CID 111502474

IUPAC2-[[N'-benzyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCc1cccc(OC(C)CN/C(=N/Cc2ccccc2)NCC(=O)N(C)C)c1.I
InChIInChI=1S/C22H30N4O2.HI/c1-17-9-8-12-20(13-17)28-18(2)14-23-22(25-16-21(27)26(3)4)24-15-19-10-6-5-7-11-19;/h5-13,18H,14-16H2,1-4H3,(H2,23,24,25);1H
InChIKeyFEMWRKLFNWQAHV-UHFFFAOYSA-N
MW510.42 g/mol
LogP3.20
Rot. Bonds8

About 2-[[N'-benzyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-benzyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111502474) has the molecular formula C22H31IN4O2 and a molecular weight of 510.42 g/mol. Its IUPAC name is 2-[[N'-benzyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-benzyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111502474
Molecular FormulaC22H31IN4O2
Molecular Weight510.42 g/mol
Exact Mass510.15
IUPAC Name2-[[N'-benzyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCc1cccc(OC(C)CN/C(=N/Cc2ccccc2)NCC(=O)N(C)C)c1.I
InChIInChI=1S/C22H30N4O2.HI/c1-17-9-8-12-20(13-17)28-18(2)14-23-22(25-16-21(27)26(3)4)24-15-19-10-6-5-7-11-19;/h5-13,18H,14-16H2,1-4H3,(H2,23,24,25);1H
InChIKeyFEMWRKLFNWQAHV-UHFFFAOYSA-N
XLogP3.20
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
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

2-[[N'-benzyl-N-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111502476
4-[[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111685392
2-[[N-ethyl-N'-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365171
2-[[N-ethyl-N'-[(4-phenoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363870
2-[[N-[2-(4-fluorophenoxy)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111979925
1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111686060
2-[[N'-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111768338
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768575
2-[[N-(2-methoxyethyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111544501
2-[[N-butan-2-yl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111545029
2-[3-[[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111678511
2-[3-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111683195

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-benzyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-benzyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111502474) is 2-[[N'-benzyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-benzyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-benzyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is Cc1cccc(OC(C)CN/C(=N/Cc2ccccc2)NCC(=O)N(C)C)c1.I.
What is the InChIKey of 2-[[N'-benzyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is FEMWRKLFNWQAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.HI/c1-17-9-8-12-20(13-17)28-18(2)14-23-22(25-16-21(27)26(3)4)24-15-19-10-6-5-7-11-19;/h5-13,18H,14-16H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 2-[[N'-benzyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-benzyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-benzyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111502474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).