2-[4-[2-[[N-ethyl-N'-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

C20H34IN5O2 — CID 111416648

IUPAC2-[4-[2-[[N-ethyl-N'-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\CCN1CCCCC1)NCCc1ccc(OCC(N)=O)cc1.I
InChIInChI=1S/C20H33N5O2.HI/c1-2-22-20(24-12-15-25-13-4-3-5-14-25)23-11-10-17-6-8-18(9-7-17)27-16-19(21)26;/h6-9H,2-5,10-16H2,1H3,(H2,21,26)(H2,22,23,24);1H
InChIKeyDTAVYWWSFWOMEO-UHFFFAOYSA-N
MW503.43 g/mol
LogP1.75
Rot. Bonds10

About 2-[4-[2-[[N-ethyl-N'-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

2-[4-[2-[[N-ethyl-N'-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (PubChem CID 111416648) has the molecular formula C20H34IN5O2 and a molecular weight of 503.43 g/mol. Its IUPAC name is 2-[4-[2-[[N-ethyl-N'-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[2-[[N-ethyl-N'-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
PubChem CID111416648
Molecular FormulaC20H34IN5O2
Molecular Weight503.43 g/mol
Exact Mass503.18
IUPAC Name2-[4-[2-[[N-ethyl-N'-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\CCN1CCCCC1)NCCc1ccc(OCC(N)=O)cc1.I
InChIInChI=1S/C20H33N5O2.HI/c1-2-22-20(24-12-15-25-13-4-3-5-14-25)23-11-10-17-6-8-18(9-7-17)27-16-19(21)26;/h6-9H,2-5,10-16H2,1H3,(H2,21,26)(H2,22,23,24);1H
InChIKeyDTAVYWWSFWOMEO-UHFFFAOYSA-N
XLogP1.75
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[4-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111324353
2-[4-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111942437
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111188438
1-[4-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]butyl]piperidine-4-carboxamide
CID 111170515
2-[4-[2-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111635755
2-[4-[2-[[N'-(2,2-diphenylethyl)-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111357197
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111214512
2-[4-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111352775
2-[4-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111707653
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111613024
2-[4-[2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111257194
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111277338

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[N-ethyl-N'-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[4-[2-[[N-ethyl-N'-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (CID 111416648) is 2-[4-[2-[[N-ethyl-N'-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[4-[2-[[N-ethyl-N'-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[4-[2-[[N-ethyl-N'-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is CCN/C(=N\CCN1CCCCC1)NCCc1ccc(OCC(N)=O)cc1.I.
What is the InChIKey of 2-[4-[2-[[N-ethyl-N'-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The InChIKey is DTAVYWWSFWOMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2.HI/c1-2-22-20(24-12-15-25-13-4-3-5-14-25)23-11-10-17-6-8-18(9-7-17)27-16-19(21)26;/h6-9H,2-5,10-16H2,1H3,(H2,21,26)(H2,22,23,24);1H.
What are the key properties of 2-[4-[2-[[N-ethyl-N'-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
2-[4-[2-[[N-ethyl-N'-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide has a molecular weight of 503.43 g/mol, XLogP of 1.75, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[N-ethyl-N'-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111416648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).