2-[[[(1-benzylpiperidin-3-yl)amino]-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide

C26H35N5O2 — CID 110039919

IUPAC2-[[[(1-benzylpiperidin-3-yl)amino]-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NC1CCCN(Cc2ccccc2)C1)NC1CCOc2ccccc21
InChIInChI=1S/C26H35N5O2/c1-30(2)25(32)17-27-26(29-23-14-16-33-24-13-7-6-12-22(23)24)28-21-11-8-15-31(19-21)18-20-9-4-3-5-10-20/h3-7,9-10,12-13,21,23H,8,11,14-19H2,1-2H3,(H2,27,28,29)
InChIKeyVSLQHIMAEORBIA-UHFFFAOYSA-N
MW449.60 g/mol
LogP2.80
Rot. Bonds6

About 2-[[[(1-benzylpiperidin-3-yl)amino]-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[(1-benzylpiperidin-3-yl)amino]-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110039919) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-[[[(1-benzylpiperidin-3-yl)amino]-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[(1-benzylpiperidin-3-yl)amino]-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110039919
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name2-[[[(1-benzylpiperidin-3-yl)amino]-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NC1CCCN(Cc2ccccc2)C1)NC1CCOc2ccccc21
InChIInChI=1S/C26H35N5O2/c1-30(2)25(32)17-27-26(29-23-14-16-33-24-13-7-6-12-22(23)24)28-21-11-8-15-31(19-21)18-20-9-4-3-5-10-20/h3-7,9-10,12-13,21,23H,8,11,14-19H2,1-2H3,(H2,27,28,29)
InChIKeyVSLQHIMAEORBIA-UHFFFAOYSA-N
XLogP2.80
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.80
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-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048992
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041053
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1,1-dioxothiolan-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111893926
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-phenoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111885745
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(4-methyl-1-propan-2-ylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110046281
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1-phenylcyclopentyl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907838
2-[[(3-benzylpyrrolidin-1-yl)-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039832
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(4-methyl-1-propan-2-ylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046280
2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042979
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)-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111906099

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1-benzylpiperidin-3-yl)amino]-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[(1-benzylpiperidin-3-yl)amino]-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110039919) is 2-[[[(1-benzylpiperidin-3-yl)amino]-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[(1-benzylpiperidin-3-yl)amino]-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[(1-benzylpiperidin-3-yl)amino]-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(\NC1CCCN(Cc2ccccc2)C1)NC1CCOc2ccccc21.
What is the InChIKey of 2-[[[(1-benzylpiperidin-3-yl)amino]-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is VSLQHIMAEORBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-30(2)25(32)17-27-26(29-23-14-16-33-24-13-7-6-12-22(23)24)28-21-11-8-15-31(19-21)18-20-9-4-3-5-10-20/h3-7,9-10,12-13,21,23H,8,11,14-19H2,1-2H3,(H2,27,28,29).
What are the key properties of 2-[[[(1-benzylpiperidin-3-yl)amino]-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[(1-benzylpiperidin-3-yl)amino]-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 449.60 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1-benzylpiperidin-3-yl)amino]-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110039919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).