2-[[(butan-2-ylamino)-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide

C17H30N6O2 — CID 110044245

IUPAC2-[[(butan-2-ylamino)-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)N1CCOC(c2cnn(C)c2)C1
InChIInChI=1S/C17H30N6O2/c1-6-13(2)20-17(18-10-16(24)21(3)4)23-7-8-25-15(12-23)14-9-19-22(5)11-14/h9,11,13,15H,6-8,10,12H2,1-5H3,(H,18,20)
InChIKeyCRXAGNXFLOUIEV-UHFFFAOYSA-N
MW350.47 g/mol
LogP0.63
Rot. Bonds5

About 2-[[(butan-2-ylamino)-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide

2-[[(butan-2-ylamino)-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110044245) has the molecular formula C17H30N6O2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-[[(butan-2-ylamino)-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(butan-2-ylamino)-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110044245
Molecular FormulaC17H30N6O2
Molecular Weight350.47 g/mol
Exact Mass350.24
IUPAC Name2-[[(butan-2-ylamino)-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)N1CCOC(c2cnn(C)c2)C1
InChIInChI=1S/C17H30N6O2/c1-6-13(2)20-17(18-10-16(24)21(3)4)23-7-8-25-15(12-23)14-9-19-22(5)11-14/h9,11,13,15H,6-8,10,12H2,1-5H3,(H,18,20)
InChIKeyCRXAGNXFLOUIEV-UHFFFAOYSA-N
XLogP0.63
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 50.63
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

2-[[(cyclopentylamino)-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110044203
2-[[N-[(4-methoxyphenyl)methyl]-C-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]carbonimidoyl]amino]-N,N-dimethylacetamide
CID 110044229
2-[[butylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111741323
N,N-dimethyl-2-[[[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide
CID 111741763
2-[[ethylamino-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide
CID 109480637
N,N-dimethyl-2-[[[2-(2-methylphenyl)morpholin-4-yl]-(propylamino)methylidene]amino]acetamide
CID 110043665
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 111742924
2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041751
2-[1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-4-yl]-N-methylacetamide
CID 110044119
2-[[(butan-2-ylamino)-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037524
(2R)-4-methyl-2-(1-methylpyrazol-4-yl)morpholine
CID 176675688
2-[[(3-ethoxypropylamino)-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043672

Frequently Asked Questions

What is the IUPAC name of 2-[[(butan-2-ylamino)-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(butan-2-ylamino)-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide (CID 110044245) is 2-[[(butan-2-ylamino)-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(butan-2-ylamino)-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(butan-2-ylamino)-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide is CCC(C)N/C(=N\CC(=O)N(C)C)N1CCOC(c2cnn(C)c2)C1.
What is the InChIKey of 2-[[(butan-2-ylamino)-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is CRXAGNXFLOUIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O2/c1-6-13(2)20-17(18-10-16(24)21(3)4)23-7-8-25-15(12-23)14-9-19-22(5)11-14/h9,11,13,15H,6-8,10,12H2,1-5H3,(H,18,20).
What are the key properties of 2-[[(butan-2-ylamino)-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide?
2-[[(butan-2-ylamino)-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 350.47 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(butan-2-ylamino)-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110044245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).