2-[[[4-(4-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide

C21H33N5O3 — CID 111541432

IUPAC2-[[[4-(4-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(N2CCN(/C(=N/CC(=O)N(C)C)NCC3CCCO3)CC2)cc1
InChIInChI=1S/C21H33N5O3/c1-24(2)20(27)16-23-21(22-15-19-5-4-14-29-19)26-12-10-25(11-13-26)17-6-8-18(28-3)9-7-17/h6-9,19H,4-5,10-16H2,1-3H3,(H,22,23)
InChIKeyDOYBAIOXNPCFQI-UHFFFAOYSA-N
MW403.53 g/mol
LogP1.03
Rot. Bonds6

About 2-[[[4-(4-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[4-(4-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111541432) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[[[4-(4-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[4-(4-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111541432
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Name2-[[[4-(4-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(N2CCN(/C(=N/CC(=O)N(C)C)NCC3CCCO3)CC2)cc1
InChIInChI=1S/C21H33N5O3/c1-24(2)20(27)16-23-21(22-15-19-5-4-14-29-19)26-12-10-25(11-13-26)17-6-8-18(28-3)9-7-17/h6-9,19H,4-5,10-16H2,1-3H3,(H,22,23)
InChIKeyDOYBAIOXNPCFQI-UHFFFAOYSA-N
XLogP1.03
TPSA69.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide
CID 111493472
2-[[[4-(2-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111538321
ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111539222
2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111541389
2-[[[4-(4-methoxyphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111243155
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-pyrrolidin-1-ylmethylidene]amino]acetamide;hydroiodide
CID 111546444
2-[[(3-ethoxypropylamino)-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111242744
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]acetamide
CID 110038093
2-[[(4-benzylpiperidin-1-yl)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111538791
N,N-dimethyl-2-[[[4-(2-methylpropyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111650247
4-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105585
N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide
CID 110048002

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(4-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[4-(4-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111541432) is 2-[[[4-(4-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[4-(4-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[4-(4-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is COc1ccc(N2CCN(/C(=N/CC(=O)N(C)C)NCC3CCCO3)CC2)cc1.
What is the InChIKey of 2-[[[4-(4-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is DOYBAIOXNPCFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-24(2)20(27)16-23-21(22-15-19-5-4-14-29-19)26-12-10-25(11-13-26)17-6-8-18(28-3)9-7-17/h6-9,19H,4-5,10-16H2,1-3H3,(H,22,23).
What are the key properties of 2-[[[4-(4-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[4-(4-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 403.53 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(4-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111541432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).