N-cyclohexyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide

C22H36N4O3 — CID 109462226

IUPACN-cyclohexyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)NC1CCCCC1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C22H36N4O3/c1-3-23-22(24-14-13-21(27)25-18-9-5-4-6-10-18)26-19-11-7-12-20(17-19)29-16-8-15-28-2/h7,11-12,17-18H,3-6,8-10,13-16H2,1-2H3,(H,25,27)(H2,23,24,26)
InChIKeyMBRFJCQLHUMGHV-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.32
Rot. Bonds11

About N-cyclohexyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide

N-cyclohexyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide (PubChem CID 109462226) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is N-cyclohexyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide
PubChem CID109462226
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC NameN-cyclohexyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)NC1CCCCC1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C22H36N4O3/c1-3-23-22(24-14-13-21(27)25-18-9-5-4-6-10-18)26-19-11-7-12-20(17-19)29-16-8-15-28-2/h7,11-12,17-18H,3-6,8-10,13-16H2,1-2H3,(H,25,27)(H2,23,24,26)
InChIKeyMBRFJCQLHUMGHV-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-cyclohexyl-3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 109460342
N-cyclohexyl-3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 109460341
N,N-diethyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide
CID 109461985
N-[3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109460119
1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
N-(2-chloro-4-methylphenyl)-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide
CID 109461639
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 109461673
tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate
CID 109462220
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 109460219
1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109460638
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 109460166
tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate;hydroiodide
CID 109462219

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide?
The IUPAC name of N-cyclohexyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide (CID 109462226) is N-cyclohexyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide.
What is the SMILES notation for N-cyclohexyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide?
The canonical SMILES for N-cyclohexyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide is CCN/C(=N\CCC(=O)NC1CCCCC1)Nc1cccc(OCCCOC)c1.
What is the InChIKey of N-cyclohexyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide?
The InChIKey is MBRFJCQLHUMGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-3-23-22(24-14-13-21(27)25-18-9-5-4-6-10-18)26-19-11-7-12-20(17-19)29-16-8-15-28-2/h7,11-12,17-18H,3-6,8-10,13-16H2,1-2H3,(H,25,27)(H2,23,24,26).
What are the key properties of N-cyclohexyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide?
N-cyclohexyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide 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-cyclohexyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide is sourced from PubChem (CID 109462226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).