2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide

C22H36N4O3 — CID 111398169

IUPAC2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCCN/C(=N\CC(=O)NCc1ccc(OC)cc1)NCCCOC1CCCCC1
InChIInChI=1S/C22H36N4O3/c1-3-23-22(24-14-7-15-29-20-8-5-4-6-9-20)26-17-21(27)25-16-18-10-12-19(28-2)13-11-18/h10-13,20H,3-9,14-17H2,1-2H3,(H,25,27)(H2,23,24,26)
InChIKeyHBRLBPIORIGNDQ-UHFFFAOYSA-N
MW404.56 g/mol
LogP2.61
Rot. Bonds11

About 2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide

2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 111398169) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID111398169
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Name2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCCN/C(=N\CC(=O)NCc1ccc(OC)cc1)NCCCOC1CCCCC1
InChIInChI=1S/C22H36N4O3/c1-3-23-22(24-14-7-15-29-20-8-5-4-6-9-20)26-17-21(27)25-16-18-10-12-19(28-2)13-11-18/h10-13,20H,3-9,14-17H2,1-2H3,(H,25,27)(H2,23,24,26)
InChIKeyHBRLBPIORIGNDQ-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
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

2-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111240220
2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 111398237
2-[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111402331
N-benzyl-2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]acetamide
CID 111575519
2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111398236
2-[[ethylamino-(3-phenoxypropylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111418673
2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111397799
2-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111894492
tert-butyl N-[3-[[N-ethyl-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]carbamimidoyl]amino]propyl]carbamate
CID 111885995
2-[[ethylamino-[2-(2-ethylpiperidin-1-yl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111567735
2-[[ethylamino-(2-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111136345
2-[[ethylamino-(2-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111136344

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide (CID 111398169) is 2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide is CCN/C(=N\CC(=O)NCc1ccc(OC)cc1)NCCCOC1CCCCC1.
What is the InChIKey of 2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is HBRLBPIORIGNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-3-23-22(24-14-7-15-29-20-8-5-4-6-9-20)26-17-21(27)25-16-18-10-12-19(28-2)13-11-18/h10-13,20H,3-9,14-17H2,1-2H3,(H,25,27)(H2,23,24,26).
What are the key properties of 2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 404.56 g/mol, XLogP of 2.61, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 111398169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).