N-methyl-2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide

C23H34IN5O2 — CID 111403644

IUPACN-methyl-2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
SMILESC/N=C(/NCCCOC(C)c1ccccc1)NCC(=O)N(C)CCc1ccccn1.I
InChIInChI=1S/C23H33N5O2.HI/c1-19(20-10-5-4-6-11-20)30-17-9-15-26-23(24-2)27-18-22(29)28(3)16-13-21-12-7-8-14-25-21;/h4-8,10-12,14,19H,9,13,15-18H2,1-3H3,(H2,24,26,27);1H
InChIKeyOVEAGSQIPPQQNY-UHFFFAOYSA-N
MW539.46 g/mol
LogP3.03
Rot. Bonds11

About N-methyl-2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide

N-methyl-2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide (PubChem CID 111403644) has the molecular formula C23H34IN5O2 and a molecular weight of 539.46 g/mol. Its IUPAC name is N-methyl-2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide.

Molecular Properties

Compound NameN-methyl-2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
PubChem CID111403644
Molecular FormulaC23H34IN5O2
Molecular Weight539.46 g/mol
Exact Mass539.18
IUPAC NameN-methyl-2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
SMILESC/N=C(/NCCCOC(C)c1ccccc1)NCC(=O)N(C)CCc1ccccn1.I
InChIInChI=1S/C23H33N5O2.HI/c1-19(20-10-5-4-6-11-20)30-17-9-15-26-23(24-2)27-18-22(29)28(3)16-13-21-12-7-8-14-25-21;/h4-8,10-12,14,19H,9,13,15-18H2,1-3H3,(H2,24,26,27);1H
InChIKeyOVEAGSQIPPQQNY-UHFFFAOYSA-N
XLogP3.03
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.46
LogP ≤ 53.03
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-phenoxypropyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111418532
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-(3-methylbutyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 110978478
N-methyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111130037
N-methyl-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
CID 110978479
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 75369597
2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111717225
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
2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111648825
2-methyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111403548
2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111574194

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
The IUPAC name of N-methyl-2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide (CID 111403644) is N-methyl-2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide.
What is the SMILES notation for N-methyl-2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
The canonical SMILES for N-methyl-2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide is C/N=C(/NCCCOC(C)c1ccccc1)NCC(=O)N(C)CCc1ccccn1.I.
What is the InChIKey of N-methyl-2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
The InChIKey is OVEAGSQIPPQQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2.HI/c1-19(20-10-5-4-6-11-20)30-17-9-15-26-23(24-2)27-18-22(29)28(3)16-13-21-12-7-8-14-25-21;/h4-8,10-12,14,19H,9,13,15-18H2,1-3H3,(H2,24,26,27);1H.
What are the key properties of N-methyl-2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
N-methyl-2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 3.03, 11 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-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide is sourced from PubChem (CID 111403644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).