2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide

C21H28ClN5O2 — CID 111680206

IUPAC2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CCc1ccccn1)NCC(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H28ClN5O2/c1-16(29-19-9-7-17(22)8-10-19)14-25-21(23-2)26-15-20(28)27(3)13-11-18-6-4-5-12-24-18/h4-10,12,16H,11,13-15H2,1-3H3,(H2,23,25,26)
InChIKeyQTXPRKKSDKOLPO-UHFFFAOYSA-N
MW417.94 g/mol
LogP2.37
Rot. Bonds9

About 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide

2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 111680206) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
PubChem CID111680206
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC Name2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CCc1ccccn1)NCC(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H28ClN5O2/c1-16(29-19-9-7-17(22)8-10-19)14-25-21(23-2)26-15-20(28)27(3)13-11-18-6-4-5-12-24-18/h4-10,12,16H,11,13-15H2,1-3H3,(H2,23,25,26)
InChIKeyQTXPRKKSDKOLPO-UHFFFAOYSA-N
XLogP2.37
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111680205
2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111683817
N-methyl-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
CID 110978479
N-methyl-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 110978478
2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 111175311
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
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-pentylcarbamimidoyl)amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111130037
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-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111403644
1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111494192

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide?
The IUPAC name of 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide (CID 111680206) is 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide.
What is the SMILES notation for 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide?
The canonical SMILES for 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide is C/N=C(\NCC(=O)N(C)CCc1ccccn1)NCC(C)Oc1ccc(Cl)cc1.
What is the InChIKey of 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide?
The InChIKey is QTXPRKKSDKOLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2/c1-16(29-19-9-7-17(22)8-10-19)14-25-21(23-2)26-15-20(28)27(3)13-11-18-6-4-5-12-24-18/h4-10,12,16H,11,13-15H2,1-3H3,(H2,23,25,26).
What are the key properties of 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide?
2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 417.94 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 111680206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).