2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(2-phenoxyethylamino)methylidene]amino]-N,N-dimethylacetamide

C22H28N4O3 — CID 111885745

IUPAC2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(2-phenoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCOc1ccccc1)NC1CCOc2ccccc21
InChIInChI=1S/C22H28N4O3/c1-26(2)21(27)16-24-22(23-13-15-28-17-8-4-3-5-9-17)25-19-12-14-29-20-11-7-6-10-18(19)20/h3-11,19H,12-16H2,1-2H3,(H2,23,24,25)
InChIKeyBPSFKLPFCIOULU-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.21
Rot. Bonds7

About 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(2-phenoxyethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(2-phenoxyethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111885745) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(2-phenoxyethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(2-phenoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111885745
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(2-phenoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCOc1ccccc1)NC1CCOc2ccccc21
InChIInChI=1S/C22H28N4O3/c1-26(2)21(27)16-24-22(23-13-15-28-17-8-4-3-5-9-17)25-19-12-14-29-20-11-7-6-10-18(19)20/h3-11,19H,12-16H2,1-2H3,(H2,23,24,25)
InChIKeyBPSFKLPFCIOULU-UHFFFAOYSA-N
XLogP2.21
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.21
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-[[(3,4-dihydro-2H-chromen-4-ylamino)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111316098
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111906815
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[2-[(4-methoxyphenyl)methoxy]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036160
2-[[(3-cyclopentylpropylamino)-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907828
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1-phenylcyclopentyl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907838
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[[1-(2-methoxyethyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110036895
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111316150
2-[[[(3-cyclopentyl-3-ethoxypropyl)amino]-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034962
2-[[(2-methoxyethylamino)-(2-phenoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111537621
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1,1-dioxothiolan-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111893926
2-[[(3-ethoxypropylamino)-(3-phenoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363796
2-[[[(1-benzylpiperidin-3-yl)amino]-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110039919

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(2-phenoxyethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(2-phenoxyethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111885745) is 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(2-phenoxyethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(2-phenoxyethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(2-phenoxyethylamino)methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(\NCCOc1ccccc1)NC1CCOc2ccccc21.
What is the InChIKey of 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(2-phenoxyethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is BPSFKLPFCIOULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-26(2)21(27)16-24-22(23-13-15-28-17-8-4-3-5-9-17)25-19-12-14-29-20-11-7-6-10-18(19)20/h3-11,19H,12-16H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(2-phenoxyethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(2-phenoxyethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 396.49 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(2-phenoxyethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111885745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).