N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide

C21H39N5O2 — CID 110042044

IUPACN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(/NCC1CCCCO1)N1CCC(CN2CCCCC2)C1
InChIInChI=1S/C21H39N5O2/c1-24(2)20(27)15-23-21(22-14-19-8-4-7-13-28-19)26-12-9-18(17-26)16-25-10-5-3-6-11-25/h18-19H,3-17H2,1-2H3,(H,22,23)
InChIKeyXRZIKPMMTZBIGT-UHFFFAOYSA-N
MW393.58 g/mol
LogP1.40
Rot. Bonds6

About N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide

N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide (PubChem CID 110042044) has the molecular formula C21H39N5O2 and a molecular weight of 393.58 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide
PubChem CID110042044
Molecular FormulaC21H39N5O2
Molecular Weight393.58 g/mol
Exact Mass393.31
IUPAC NameN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(/NCC1CCCCO1)N1CCC(CN2CCCCC2)C1
InChIInChI=1S/C21H39N5O2/c1-24(2)20(27)15-23-21(22-14-19-8-4-7-13-28-19)26-12-9-18(17-26)16-25-10-5-3-6-11-25/h18-19H,3-17H2,1-2H3,(H,22,23)
InChIKeyXRZIKPMMTZBIGT-UHFFFAOYSA-N
XLogP1.40
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 51.40
H-Bond Donors ≤ 51
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

N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 110041851
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-pyrrolidin-1-ylmethylidene]amino]acetamide;hydroiodide
CID 111546444
2-[[[3-(diethylaminomethyl)pyrrolidin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042172
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110040694
2-[[(3,4-dimethylpiperidin-1-yl)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049451
2-[[(cyclopentylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042033
N,N-dimethyl-2-[[(prop-2-enylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide
CID 110041878
2-[[(2-ethylthiomorpholin-4-yl)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043747
N,N-dimethyl-2-[[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110042027
N,N-dimethyl-2-[[[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110042062
2-[[(2-ethylthiomorpholin-4-yl)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043767
ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111539222

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide (CID 110042044) is N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide is CN(C)C(=O)C/N=C(/NCC1CCCCO1)N1CCC(CN2CCCCC2)C1.
What is the InChIKey of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide?
The InChIKey is XRZIKPMMTZBIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O2/c1-24(2)20(27)15-23-21(22-14-19-8-4-7-13-28-19)26-12-9-18(17-26)16-25-10-5-3-6-11-25/h18-19H,3-17H2,1-2H3,(H,22,23).
What are the key properties of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide?
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide has a molecular weight of 393.58 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide is sourced from PubChem (CID 110042044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).