N-[3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide

C22H36N4O3 — CID 111397642

IUPACN-[3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
SMILESCCN/C(=N\CCCOC1CCCCC1)NCCOc1cccc(NC(C)=O)c1
InChIInChI=1S/C22H36N4O3/c1-3-23-22(24-13-8-15-28-20-10-5-4-6-11-20)25-14-16-29-21-12-7-9-19(17-21)26-18(2)27/h7,9,12,17,20H,3-6,8,10-11,13-16H2,1-2H3,(H,26,27)(H2,23,24,25)
InChIKeyJTGYYTNTBHQCLA-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.32
Rot. Bonds11

About N-[3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide

N-[3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide (PubChem CID 111397642) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is N-[3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
PubChem CID111397642
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC NameN-[3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
SMILESCCN/C(=N\CCCOC1CCCCC1)NCCOc1cccc(NC(C)=O)c1
InChIInChI=1S/C22H36N4O3/c1-3-23-22(24-13-8-15-28-20-10-5-4-6-11-20)25-14-16-29-21-12-7-9-19(17-21)26-18(2)27/h7,9,12,17,20H,3-6,8,10-11,13-16H2,1-2H3,(H,26,27)(H2,23,24,25)
InChIKeyJTGYYTNTBHQCLA-UHFFFAOYSA-N
XLogP3.32
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.32
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'}

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Related Compounds

N-[3-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111405693
N-[3-[2-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111575917
N-[3-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111943840
N-[4-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111397588
N-[3-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111692451
N-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111397660
N-[3-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111395809
N-[3-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111169428
N-[3-[2-[(N'-benzyl-N-ethylcarbamimidoyl)amino]ethoxy]phenyl]acetamide;hydroiodide
CID 110954521
N-[3-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111623980
2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111397799
N-[3-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111101663

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide?
The IUPAC name of N-[3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide (CID 111397642) is N-[3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide.
What is the SMILES notation for N-[3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide?
The canonical SMILES for N-[3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide is CCN/C(=N\CCCOC1CCCCC1)NCCOc1cccc(NC(C)=O)c1.
What is the InChIKey of N-[3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide?
The InChIKey is JTGYYTNTBHQCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-3-23-22(24-13-8-15-28-20-10-5-4-6-11-20)25-14-16-29-21-12-7-9-19(17-21)26-18(2)27/h7,9,12,17,20H,3-6,8,10-11,13-16H2,1-2H3,(H,26,27)(H2,23,24,25).
What are the key properties of N-[3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide?
N-[3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide has a molecular weight of 404.56 g/mol, XLogP of 3.32, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide is sourced from PubChem (CID 111397642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).