2-[[(3,4-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide

C21H34N4O2 — CID 110049436

IUPAC2-[[(3,4-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(CCN/C(=N\CC(=O)N(C)C)N2CCC(C)C(C)C2)cc1
InChIInChI=1S/C21H34N4O2/c1-16-11-13-25(15-17(16)2)21(23-14-20(26)24(3)4)22-12-10-18-6-8-19(27-5)9-7-18/h6-9,16-17H,10-15H2,1-5H3,(H,22,23)
InChIKeyGBPCVMFOPKIXIP-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.25
Rot. Bonds6

About 2-[[(3,4-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[(3,4-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110049436) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 2-[[(3,4-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3,4-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110049436
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name2-[[(3,4-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(CCN/C(=N\CC(=O)N(C)C)N2CCC(C)C(C)C2)cc1
InChIInChI=1S/C21H34N4O2/c1-16-11-13-25(15-17(16)2)21(23-14-20(26)24(3)4)22-12-10-18-6-8-19(27-5)9-7-18/h6-9,16-17H,10-15H2,1-5H3,(H,22,23)
InChIKeyGBPCVMFOPKIXIP-UHFFFAOYSA-N
XLogP2.25
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[(3,5-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111538801
2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042473
2-[[(3-benzylpyrrolidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039840
2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041751
2-[[(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048664
2-[[[2-(4-methoxyphenyl)ethylamino]-[2-(oxolan-2-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110046211
2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042468
2-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049425
methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111541543
2-[[(3,5-dimethylpiperidin-1-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111538827
2-[[[[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]amino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047575
2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111670913

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,4-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3,4-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide (CID 110049436) is 2-[[(3,4-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3,4-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3,4-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide is COc1ccc(CCN/C(=N\CC(=O)N(C)C)N2CCC(C)C(C)C2)cc1.
What is the InChIKey of 2-[[(3,4-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is GBPCVMFOPKIXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-16-11-13-25(15-17(16)2)21(23-14-20(26)24(3)4)22-12-10-18-6-8-19(27-5)9-7-18/h6-9,16-17H,10-15H2,1-5H3,(H,22,23).
What are the key properties of 2-[[(3,4-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(3,4-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 374.53 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,4-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110049436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).