N-[2-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

C21H35IN4O2 — CID 111575676

IUPACN-[2-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCOC1CCCCCC1)NCCNC(=O)c1ccccc1.I
InChIInChI=1S/C21H34N4O2.HI/c1-2-22-21(25-16-17-27-19-12-8-3-4-9-13-19)24-15-14-23-20(26)18-10-6-5-7-11-18;/h5-7,10-11,19H,2-4,8-9,12-17H2,1H3,(H,23,26)(H2,22,24,25);1H
InChIKeyOVSNQLPYVQKQLO-UHFFFAOYSA-N
MW502.44 g/mol
LogP3.33
Rot. Bonds9

About N-[2-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

N-[2-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111575676) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is N-[2-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111575676
Molecular FormulaC21H35IN4O2
Molecular Weight502.44 g/mol
Exact Mass502.18
IUPAC NameN-[2-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCOC1CCCCCC1)NCCNC(=O)c1ccccc1.I
InChIInChI=1S/C21H34N4O2.HI/c1-2-22-21(25-16-17-27-19-12-8-3-4-9-13-19)24-15-14-23-20(26)18-10-6-5-7-11-18;/h5-7,10-11,19H,2-4,8-9,12-17H2,1H3,(H,23,26)(H2,22,24,25);1H
InChIKeyOVSNQLPYVQKQLO-UHFFFAOYSA-N
XLogP3.33
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide
CID 111397118
N-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111397660
N-[2-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide
CID 110940306
2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111576020
N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111693223
N-benzyl-2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]acetamide
CID 111575519
2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111397799
2-(3-cyclopentyloxypropyl)-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136114
3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111397559
2-[3-(benzenesulfonyl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine;hydroiodide
CID 111397160
2-(2-cycloheptyloxyethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111576436
N-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide
CID 111325160

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N-[2-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111575676) is N-[2-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is CCN/C(=N\CCOC1CCCCCC1)NCCNC(=O)c1ccccc1.I.
What is the InChIKey of N-[2-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is OVSNQLPYVQKQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-2-22-21(25-16-17-27-19-12-8-3-4-9-13-19)24-15-14-23-20(26)18-10-6-5-7-11-18;/h5-7,10-11,19H,2-4,8-9,12-17H2,1H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of N-[2-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
N-[2-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111575676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).