2-[[(cyclohexylamino)-[2-[(4-methoxyphenyl)methoxy]ethylamino]methylidene]amino]-N,N-dimethylacetamide

C21H34N4O3 — CID 110034687

IUPAC2-[[(cyclohexylamino)-[2-[(4-methoxyphenyl)methoxy]ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(COCCN/C(=N\CC(=O)N(C)C)NC2CCCCC2)cc1
InChIInChI=1S/C21H34N4O3/c1-25(2)20(26)15-23-21(24-18-7-5-4-6-8-18)22-13-14-28-16-17-9-11-19(27-3)12-10-17/h9-12,18H,4-8,13-16H2,1-3H3,(H2,22,23,24)
InChIKeyLQPLUPGRVWCSKW-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.17
Rot. Bonds9

About 2-[[(cyclohexylamino)-[2-[(4-methoxyphenyl)methoxy]ethylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[(cyclohexylamino)-[2-[(4-methoxyphenyl)methoxy]ethylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110034687) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-[[(cyclohexylamino)-[2-[(4-methoxyphenyl)methoxy]ethylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(cyclohexylamino)-[2-[(4-methoxyphenyl)methoxy]ethylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110034687
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Name2-[[(cyclohexylamino)-[2-[(4-methoxyphenyl)methoxy]ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(COCCN/C(=N\CC(=O)N(C)C)NC2CCCCC2)cc1
InChIInChI=1S/C21H34N4O3/c1-25(2)20(26)15-23-21(24-18-7-5-4-6-8-18)22-13-14-28-16-17-9-11-19(27-3)12-10-17/h9-12,18H,4-8,13-16H2,1-3H3,(H2,22,23,24)
InChIKeyLQPLUPGRVWCSKW-UHFFFAOYSA-N
XLogP2.17
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.17
H-Bond Donors ≤ 52
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-[[(cyclohexylamino)-[3-(2-phenylmethoxyethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110034221
2-[[(cyclohexylamino)-[[3-(4-methoxyphenyl)-2-methylpropyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110034585
2-[[(cyclopentylamino)-(2-ethoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111842470
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[2-[(4-methoxyphenyl)methoxy]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036160
2-[[(cyclopentylamino)-[[3-(4-methoxyphenyl)-2-methylpropyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110036519
2-[[[2-[(4-methoxyphenyl)methoxy]ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037046
2-[[(cyclohexylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111134761
2-[[(3-butoxypropylamino)-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111841524
2-[[(cyclopentylamino)-(4-ethoxybutylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111842506
2-[[[[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]amino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047575
2-[[(cyclopentylamino)-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111841832
2-[[[2-(4-methoxyphenyl)ethylamino]-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042401

Frequently Asked Questions

What is the IUPAC name of 2-[[(cyclohexylamino)-[2-[(4-methoxyphenyl)methoxy]ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(cyclohexylamino)-[2-[(4-methoxyphenyl)methoxy]ethylamino]methylidene]amino]-N,N-dimethylacetamide (CID 110034687) is 2-[[(cyclohexylamino)-[2-[(4-methoxyphenyl)methoxy]ethylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(cyclohexylamino)-[2-[(4-methoxyphenyl)methoxy]ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(cyclohexylamino)-[2-[(4-methoxyphenyl)methoxy]ethylamino]methylidene]amino]-N,N-dimethylacetamide is COc1ccc(COCCN/C(=N\CC(=O)N(C)C)NC2CCCCC2)cc1.
What is the InChIKey of 2-[[(cyclohexylamino)-[2-[(4-methoxyphenyl)methoxy]ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is LQPLUPGRVWCSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-25(2)20(26)15-23-21(24-18-7-5-4-6-8-18)22-13-14-28-16-17-9-11-19(27-3)12-10-17/h9-12,18H,4-8,13-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[[(cyclohexylamino)-[2-[(4-methoxyphenyl)methoxy]ethylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(cyclohexylamino)-[2-[(4-methoxyphenyl)methoxy]ethylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 390.53 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyclohexylamino)-[2-[(4-methoxyphenyl)methoxy]ethylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110034687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).