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

C21H32N4O3 — CID 110047414

IUPAC2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCC1CCCO1)NC1CC(C)(C)Oc2ccccc21
InChIInChI=1S/C21H32N4O3/c1-21(2)12-17(16-9-5-6-10-18(16)28-21)24-20(23-14-19(26)25(3)4)22-13-15-8-7-11-27-15/h5-6,9-10,15,17H,7-8,11-14H2,1-4H3,(H2,22,23,24)
InChIKeyJFTYRCNKIZPZTF-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.09
Rot. Bonds5

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

2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110047414) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110047414
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCC1CCCO1)NC1CC(C)(C)Oc2ccccc21
InChIInChI=1S/C21H32N4O3/c1-21(2)12-17(16-9-5-6-10-18(16)28-21)24-20(23-14-19(26)25(3)4)22-13-15-8-7-11-27-15/h5-6,9-10,15,17H,7-8,11-14H2,1-4H3,(H2,22,23,24)
InChIKeyJFTYRCNKIZPZTF-UHFFFAOYSA-N
XLogP2.09
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.09
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-[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111654840
2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110047400
2-[[(cyclopentylamino)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111495888
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(4-phenylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 110039494
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-phenylethylamino)methylidene]amino]acetamide
CID 111538345
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-phenylcyclopentyl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 110034356
N-benzyl-2-[[(cyclopropylamino)-(oxolan-2-ylmethylamino)methylidene]amino]-N-methylacetamide;hydroiodide
CID 71876148
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 110040963
2-[[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119161509
N,N-dimethyl-2-[[[(2-methyl-2-phenylpropyl)amino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 110035855
2-[[(cyclopent-3-en-1-ylamino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047195
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-pyridin-2-ylethylamino)methylidene]amino]acetamide
CID 111139967

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110047414) is 2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(\NCC1CCCO1)NC1CC(C)(C)Oc2ccccc21.
What is the InChIKey of 2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is JFTYRCNKIZPZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-21(2)12-17(16-9-5-6-10-18(16)28-21)24-20(23-14-19(26)25(3)4)22-13-15-8-7-11-27-15/h5-6,9-10,15,17H,7-8,11-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 388.51 g/mol, XLogP of 2.09, 5 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]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110047414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).