2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide

C25H34N4O3 — CID 110047400

IUPAC2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(CCN/C(=N\CC(=O)N(C)C)NC2CC(C)(C)Oc3ccccc32)cc1
InChIInChI=1S/C25H34N4O3/c1-25(2)16-21(20-8-6-7-9-22(20)32-25)28-24(27-17-23(30)29(3)4)26-15-14-18-10-12-19(31-5)13-11-18/h6-13,21H,14-17H2,1-5H3,(H2,26,27,28)
InChIKeyNANMRYLEZKQNPB-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.16
Rot. Bonds7

About 2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110047400) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110047400
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(CCN/C(=N\CC(=O)N(C)C)NC2CC(C)(C)Oc3ccccc32)cc1
InChIInChI=1S/C25H34N4O3/c1-25(2)16-21(20-8-6-7-9-22(20)32-25)28-24(27-17-23(30)29(3)4)26-15-14-18-10-12-19(31-5)13-11-18/h6-13,21H,14-17H2,1-5H3,(H2,26,27,28)
InChIKeyNANMRYLEZKQNPB-UHFFFAOYSA-N
XLogP3.16
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110047414
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[2-[(4-methoxyphenyl)methoxy]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036160
2-[[[2-(4-methoxyphenyl)ethylamino]-(3-methylbutylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111494788
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 132655809
N,N-dimethyl-2-[[(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110047927
2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037018
2-[[[2-[(4-methoxyphenyl)methoxy]ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037046
2-[[[2-(4-methoxyphenyl)ethylamino]-(pentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111538212
2-[[[2-(1H-indol-3-yl)ethylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111537411
2-[[(2-ethylbutylamino)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111983847
2-[[[2-(4-methoxyphenyl)ethylamino]-[1-(2-methylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111542360
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-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide (CID 110047400) is 2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide is COc1ccc(CCN/C(=N\CC(=O)N(C)C)NC2CC(C)(C)Oc3ccccc32)cc1.
What is the InChIKey of 2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is NANMRYLEZKQNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-25(2)16-21(20-8-6-7-9-22(20)32-25)28-24(27-17-23(30)29(3)4)26-15-14-18-10-12-19(31-5)13-11-18/h6-13,21H,14-17H2,1-5H3,(H2,26,27,28).
What are the key properties of 2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 438.57 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110047400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).