2-[[(butan-2-ylamino)-[2-(2-fluorophenoxy)ethyl-methylamino]methylidene]amino]-N,N-dimethylacetamide

C18H29FN4O2 — CID 110038523

IUPAC2-[[(butan-2-ylamino)-[2-(2-fluorophenoxy)ethyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)N(C)CCOc1ccccc1F
InChIInChI=1S/C18H29FN4O2/c1-6-14(2)21-18(20-13-17(24)22(3)4)23(5)11-12-25-16-10-8-7-9-15(16)19/h7-10,14H,6,11-13H2,1-5H3,(H,20,21)
InChIKeyHAUPGGMMGIWOAJ-UHFFFAOYSA-N
MW352.45 g/mol
LogP1.97
Rot. Bonds8

About 2-[[(butan-2-ylamino)-[2-(2-fluorophenoxy)ethyl-methylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[(butan-2-ylamino)-[2-(2-fluorophenoxy)ethyl-methylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110038523) has the molecular formula C18H29FN4O2 and a molecular weight of 352.45 g/mol. Its IUPAC name is 2-[[(butan-2-ylamino)-[2-(2-fluorophenoxy)ethyl-methylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(butan-2-ylamino)-[2-(2-fluorophenoxy)ethyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110038523
Molecular FormulaC18H29FN4O2
Molecular Weight352.45 g/mol
Exact Mass352.23
IUPAC Name2-[[(butan-2-ylamino)-[2-(2-fluorophenoxy)ethyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)N(C)CCOc1ccccc1F
InChIInChI=1S/C18H29FN4O2/c1-6-14(2)21-18(20-13-17(24)22(3)4)23(5)11-12-25-16-10-8-7-9-15(16)19/h7-10,14H,6,11-13H2,1-5H3,(H,20,21)
InChIKeyHAUPGGMMGIWOAJ-UHFFFAOYSA-N
XLogP1.97
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(butan-2-ylamino)-[2-(2-fluorophenoxy)ethyl-methylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(butan-2-ylamino)-[2-(2-fluorophenoxy)ethyl-methylamino]methylidene]amino]-N,N-dimethylacetamide (CID 110038523) is 2-[[(butan-2-ylamino)-[2-(2-fluorophenoxy)ethyl-methylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(butan-2-ylamino)-[2-(2-fluorophenoxy)ethyl-methylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(butan-2-ylamino)-[2-(2-fluorophenoxy)ethyl-methylamino]methylidene]amino]-N,N-dimethylacetamide is CCC(C)N/C(=N\CC(=O)N(C)C)N(C)CCOc1ccccc1F.
What is the InChIKey of 2-[[(butan-2-ylamino)-[2-(2-fluorophenoxy)ethyl-methylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is HAUPGGMMGIWOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O2/c1-6-14(2)21-18(20-13-17(24)22(3)4)23(5)11-12-25-16-10-8-7-9-15(16)19/h7-10,14H,6,11-13H2,1-5H3,(H,20,21).
What are the key properties of 2-[[(butan-2-ylamino)-[2-(2-fluorophenoxy)ethyl-methylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(butan-2-ylamino)-[2-(2-fluorophenoxy)ethyl-methylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 352.45 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(butan-2-ylamino)-[2-(2-fluorophenoxy)ethyl-methylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110038523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).