N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide

C20H36N6O3 — CID 110048002

IUPACN,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(\NCC1CCCO1)N1CCN(C(=O)C2CCCN2C)CC1
InChIInChI=1S/C20H36N6O3/c1-23(2)18(27)15-22-20(21-14-16-6-5-13-29-16)26-11-9-25(10-12-26)19(28)17-7-4-8-24(17)3/h16-17H,4-15H2,1-3H3,(H,21,22)
InChIKeyPPBYPSOZSRSUBK-UHFFFAOYSA-N
MW408.55 g/mol
LogP-0.56
Rot. Bonds5

About N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide

N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide (PubChem CID 110048002) has the molecular formula C20H36N6O3 and a molecular weight of 408.55 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide
PubChem CID110048002
Molecular FormulaC20H36N6O3
Molecular Weight408.55 g/mol
Exact Mass408.28
IUPAC NameN,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(\NCC1CCCO1)N1CCN(C(=O)C2CCCN2C)CC1
InChIInChI=1S/C20H36N6O3/c1-23(2)18(27)15-22-20(21-14-16-6-5-13-29-16)26-11-9-25(10-12-26)19(28)17-7-4-8-24(17)3/h16-17H,4-15H2,1-3H3,(H,21,22)
InChIKeyPPBYPSOZSRSUBK-UHFFFAOYSA-N
XLogP-0.56
TPSA80.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111539222
N,N-dimethyl-2-[[[4-(2-methylpropyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111650247
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-pyrrolidin-1-ylmethylidene]amino]acetamide;hydroiodide
CID 111546444
N,N-dimethyl-2-[[(2-methylpropylamino)-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 110047977
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide
CID 111493472
2-[[(3,4-dimethylpiperidin-1-yl)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049451
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110040694
2-[[2-azaspiro[4.5]decan-2-yl-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110041968
2-[[[4-(4-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111541432
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]acetamide
CID 110043137
2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111541389
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]acetamide
CID 110038093

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide (CID 110048002) is N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide is CN(C)C(=O)C/N=C(\NCC1CCCO1)N1CCN(C(=O)C2CCCN2C)CC1.
What is the InChIKey of N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide?
The InChIKey is PPBYPSOZSRSUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O3/c1-23(2)18(27)15-22-20(21-14-16-6-5-13-29-16)26-11-9-25(10-12-26)19(28)17-7-4-8-24(17)3/h16-17H,4-15H2,1-3H3,(H,21,22).
What are the key properties of N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide?
N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide has a molecular weight of 408.55 g/mol, XLogP of -0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide is sourced from PubChem (CID 110048002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).