2-[4-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

C22H38IN5O2 — CID 111324353

IUPAC2-[4-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCCCCC1)NCCc1ccc(OCC(N)=O)cc1.I
InChIInChI=1S/C22H37N5O2.HI/c1-2-24-22(25-13-7-17-27-15-5-3-4-6-16-27)26-14-12-19-8-10-20(11-9-19)29-18-21(23)28;/h8-11H,2-7,12-18H2,1H3,(H2,23,28)(H2,24,25,26);1H
InChIKeyNCQHDBLVJIOYPU-UHFFFAOYSA-N
MW531.48 g/mol
LogP2.53
Rot. Bonds11

About 2-[4-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

2-[4-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (PubChem CID 111324353) has the molecular formula C22H38IN5O2 and a molecular weight of 531.48 g/mol. Its IUPAC name is 2-[4-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
PubChem CID111324353
Molecular FormulaC22H38IN5O2
Molecular Weight531.48 g/mol
Exact Mass531.21
IUPAC Name2-[4-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCCCCC1)NCCc1ccc(OCC(N)=O)cc1.I
InChIInChI=1S/C22H37N5O2.HI/c1-2-24-22(25-13-7-17-27-15-5-3-4-6-16-27)26-14-12-19-8-10-20(11-9-19)29-18-21(23)28;/h8-11H,2-7,12-18H2,1H3,(H2,23,28)(H2,24,25,26);1H
InChIKeyNCQHDBLVJIOYPU-UHFFFAOYSA-N
XLogP2.53
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 52.53
H-Bond Donors ≤ 53
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

2-[4-[2-[[N-ethyl-N'-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111416648
1-[4-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]butyl]piperidine-4-carboxamide
CID 111170515
2-[4-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111942437
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111214512
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111613024
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111277338
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-ethylphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111635755
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111188438
2-[4-[2-[[N'-(2,2-diphenylethyl)-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111357197
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-pyrazol-1-ylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111863823

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[4-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (CID 111324353) is 2-[4-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[4-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[4-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is CCN/C(=N\CCCN1CCCCCC1)NCCc1ccc(OCC(N)=O)cc1.I.
What is the InChIKey of 2-[4-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The InChIKey is NCQHDBLVJIOYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2.HI/c1-2-24-22(25-13-7-17-27-15-5-3-4-6-16-27)26-14-12-19-8-10-20(11-9-19)29-18-21(23)28;/h8-11H,2-7,12-18H2,1H3,(H2,23,28)(H2,24,25,26);1H.
What are the key properties of 2-[4-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
2-[4-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide has a molecular weight of 531.48 g/mol, XLogP of 2.53, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111324353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).