2-[[(2-ethylhexylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide

C22H39N7O — CID 110039121

IUPAC2-[[(2-ethylhexylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCC(CC)CN/C(=N\CC(=O)N(C)C)NC1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H39N7O/c1-5-7-9-18(6-2)16-25-21(26-17-20(30)28(3)4)27-19-10-14-29(15-11-19)22-23-12-8-13-24-22/h8,12-13,18-19H,5-7,9-11,14-17H2,1-4H3,(H2,25,26,27)
InChIKeyLFZFLWHCWFTEPJ-UHFFFAOYSA-N
MW417.60 g/mol
LogP2.29
Rot. Bonds10

About 2-[[(2-ethylhexylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide

2-[[(2-ethylhexylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110039121) has the molecular formula C22H39N7O and a molecular weight of 417.60 g/mol. Its IUPAC name is 2-[[(2-ethylhexylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(2-ethylhexylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110039121
Molecular FormulaC22H39N7O
Molecular Weight417.60 g/mol
Exact Mass417.32
IUPAC Name2-[[(2-ethylhexylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCC(CC)CN/C(=N\CC(=O)N(C)C)NC1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H39N7O/c1-5-7-9-18(6-2)16-25-21(26-17-20(30)28(3)4)27-19-10-14-29(15-11-19)22-23-12-8-13-24-22/h8,12-13,18-19H,5-7,9-11,14-17H2,1-4H3,(H2,25,26,27)
InChIKeyLFZFLWHCWFTEPJ-UHFFFAOYSA-N
XLogP2.29
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 52.29
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-[[propylamino-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide
CID 110039147
2-[[ethylamino-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039143
2-[[(2-ethylhexylamino)-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110040870
2-[[(3-ethoxypropylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039156
2-[[(2-ethylhexylamino)-[[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039701
2-[[(cyclohexylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039155
2-[[(2-ethylhexylamino)-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041585
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide
CID 110039127
2-[[(2-ethylhexylamino)-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040789
N,N-dimethyl-2-[[[(1-pyrimidin-2-ylpiperidin-4-yl)amino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]acetamide
CID 110039141
2-[[(2-ethylhexylamino)-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043310
(2S)-2-amino-N-(1-pyrimidin-2-ylpiperidin-4-yl)hexanamide
CID 103831283

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-ethylhexylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(2-ethylhexylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide (CID 110039121) is 2-[[(2-ethylhexylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(2-ethylhexylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(2-ethylhexylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide is CCCCC(CC)CN/C(=N\CC(=O)N(C)C)NC1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[[(2-ethylhexylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is LFZFLWHCWFTEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N7O/c1-5-7-9-18(6-2)16-25-21(26-17-20(30)28(3)4)27-19-10-14-29(15-11-19)22-23-12-8-13-24-22/h8,12-13,18-19H,5-7,9-11,14-17H2,1-4H3,(H2,25,26,27).
What are the key properties of 2-[[(2-ethylhexylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(2-ethylhexylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 417.60 g/mol, XLogP of 2.29, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-ethylhexylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110039121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).