N-methyl-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide

C21H30IN5O2 — CID 111418532

IUPACN-methyl-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
SMILESC/N=C(\NCCCOc1ccccc1)NCC(=O)N(C)CCc1ccccn1.I
InChIInChI=1S/C21H29N5O2.HI/c1-22-21(24-14-8-16-28-19-10-4-3-5-11-19)25-17-20(27)26(2)15-12-18-9-6-7-13-23-18;/h3-7,9-11,13H,8,12,14-17H2,1-2H3,(H2,22,24,25);1H
InChIKeyLEIXLXYPNMXDJD-UHFFFAOYSA-N
MW511.41 g/mol
LogP2.33
Rot. Bonds10

About N-methyl-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide

N-methyl-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide (PubChem CID 111418532) has the molecular formula C21H30IN5O2 and a molecular weight of 511.41 g/mol. Its IUPAC name is N-methyl-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide.

Molecular Properties

Compound NameN-methyl-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
PubChem CID111418532
Molecular FormulaC21H30IN5O2
Molecular Weight511.41 g/mol
Exact Mass511.14
IUPAC NameN-methyl-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
SMILESC/N=C(\NCCCOc1ccccc1)NCC(=O)N(C)CCc1ccccn1.I
InChIInChI=1S/C21H29N5O2.HI/c1-22-21(24-14-8-16-28-19-10-4-3-5-11-19)25-17-20(27)26(2)15-12-18-9-6-7-13-23-18;/h3-7,9-11,13H,8,12,14-17H2,1-2H3,(H2,22,24,25);1H
InChIKeyLEIXLXYPNMXDJD-UHFFFAOYSA-N
XLogP2.33
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-methyl-2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111403644
N-methyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111130037
N-methyl-2-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111579822
N-methyl-2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
CID 111627016
N-methyl-2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111345708
N-methyl-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 110978478
N-methyl-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
CID 110978479
2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111648825
2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111717225
2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111574194
2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111694251
2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111231892

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
The IUPAC name of N-methyl-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide (CID 111418532) is N-methyl-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide.
What is the SMILES notation for N-methyl-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
The canonical SMILES for N-methyl-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide is C/N=C(\NCCCOc1ccccc1)NCC(=O)N(C)CCc1ccccn1.I.
What is the InChIKey of N-methyl-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
The InChIKey is LEIXLXYPNMXDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2.HI/c1-22-21(24-14-8-16-28-19-10-4-3-5-11-19)25-17-20(27)26(2)15-12-18-9-6-7-13-23-18;/h3-7,9-11,13H,8,12,14-17H2,1-2H3,(H2,22,24,25);1H.
What are the key properties of N-methyl-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
N-methyl-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide has a molecular weight of 511.41 g/mol, XLogP of 2.33, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide is sourced from PubChem (CID 111418532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).