N,N-dimethyl-2-[[[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide

C22H36N6O2 — CID 110040531

IUPACN,N-dimethyl-2-[[[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide
SMILESCc1ccc(N2CCC(N/C(=N/CC(=O)N(C)C)NCC3CCCCO3)CC2)nc1
InChIInChI=1S/C22H36N6O2/c1-17-7-8-20(23-14-17)28-11-9-18(10-12-28)26-22(25-16-21(29)27(2)3)24-15-19-6-4-5-13-30-19/h7-8,14,18-19H,4-6,9-13,15-16H2,1-3H3,(H2,24,25,26)
InChIKeyHIYQERLZMOCZBR-UHFFFAOYSA-N
MW416.57 g/mol
LogP1.55
Rot. Bonds6

About N,N-dimethyl-2-[[[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide

N,N-dimethyl-2-[[[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide (PubChem CID 110040531) has the molecular formula C22H36N6O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide
PubChem CID110040531
Molecular FormulaC22H36N6O2
Molecular Weight416.57 g/mol
Exact Mass416.29
IUPAC NameN,N-dimethyl-2-[[[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide
SMILESCc1ccc(N2CCC(N/C(=N/CC(=O)N(C)C)NCC3CCCCO3)CC2)nc1
InChIInChI=1S/C22H36N6O2/c1-17-7-8-20(23-14-17)28-11-9-18(10-12-28)26-22(25-16-21(29)27(2)3)24-15-19-6-4-5-13-30-19/h7-8,14,18-19H,4-6,9-13,15-16H2,1-3H3,(H2,24,25,26)
InChIKeyHIYQERLZMOCZBR-UHFFFAOYSA-N
XLogP1.55
TPSA82.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 51.55
H-Bond Donors ≤ 52
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

N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide
CID 110039127
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-thiophen-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide
CID 110045645
2-[[(cyclopentylamino)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111495888
N,N-dimethyl-2-[[[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110040544
2-[[(cyclopent-3-en-1-ylamino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047195
2-[[[[1-(2-chlorophenyl)piperidin-3-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110041174
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methylidene]amino]acetamide
CID 110039319
2-[[[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046410
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(4-phenylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 110039494
2-[[[[1-(2-fluorophenyl)piperidin-3-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049272
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 111542211
2-[[[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049763

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide (CID 110040531) is N,N-dimethyl-2-[[[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide is Cc1ccc(N2CCC(N/C(=N/CC(=O)N(C)C)NCC3CCCCO3)CC2)nc1.
What is the InChIKey of N,N-dimethyl-2-[[[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide?
The InChIKey is HIYQERLZMOCZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O2/c1-17-7-8-20(23-14-17)28-11-9-18(10-12-28)26-22(25-16-21(29)27(2)3)24-15-19-6-4-5-13-30-19/h7-8,14,18-19H,4-6,9-13,15-16H2,1-3H3,(H2,24,25,26).
What are the key properties of N,N-dimethyl-2-[[[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide?
N,N-dimethyl-2-[[[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide has a molecular weight of 416.57 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide is sourced from PubChem (CID 110040531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).