N-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide

C21H35IN4O3 — CID 111397118

IUPACN-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide
SMILESCCN/C(=N\CCCOC1CCCCC1)NCCNC(=O)c1ccc(O)cc1.I
InChIInChI=1S/C21H34N4O3.HI/c1-2-22-21(24-13-6-16-28-19-7-4-3-5-8-19)25-15-14-23-20(27)17-9-11-18(26)12-10-17;/h9-12,19,26H,2-8,13-16H2,1H3,(H,23,27)(H2,22,24,25);1H
InChIKeyBFOJYZRCEQAPSQ-UHFFFAOYSA-N
MW518.44 g/mol
LogP3.03
Rot. Bonds10

About N-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide

N-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide (PubChem CID 111397118) has the molecular formula C21H35IN4O3 and a molecular weight of 518.44 g/mol. Its IUPAC name is N-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide
PubChem CID111397118
Molecular FormulaC21H35IN4O3
Molecular Weight518.44 g/mol
Exact Mass518.18
IUPAC NameN-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide
SMILESCCN/C(=N\CCCOC1CCCCC1)NCCNC(=O)c1ccc(O)cc1.I
InChIInChI=1S/C21H34N4O3.HI/c1-2-22-21(24-13-6-16-28-19-7-4-3-5-8-19)25-15-14-23-20(27)17-9-11-18(26)12-10-17;/h9-12,19,26H,2-8,13-16H2,1H3,(H,23,27)(H2,22,24,25);1H
InChIKeyBFOJYZRCEQAPSQ-UHFFFAOYSA-N
XLogP3.03
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 53.03
H-Bond Donors ≤ 54
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-[2-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111575676
N-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111397660
N-[2-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide
CID 111370327
tert-butyl N-[2-[[N'-(3-cyclopentyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884306
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111397135
2-(3-cyclopentyloxypropyl)-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136114
N-[4-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111397588
3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111397142
3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667885
2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111398236
3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111397559
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111787036

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide?
The IUPAC name of N-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide (CID 111397118) is N-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide is CCN/C(=N\CCCOC1CCCCC1)NCCNC(=O)c1ccc(O)cc1.I.
What is the InChIKey of N-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide?
The InChIKey is BFOJYZRCEQAPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3.HI/c1-2-22-21(24-13-6-16-28-19-7-4-3-5-8-19)25-15-14-23-20(27)17-9-11-18(26)12-10-17;/h9-12,19,26H,2-8,13-16H2,1H3,(H,23,27)(H2,22,24,25);1H.
What are the key properties of N-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide?
N-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide has a molecular weight of 518.44 g/mol, XLogP of 3.03, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide is sourced from PubChem (CID 111397118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).