2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide

C20H34FN5O — CID 111692076

IUPAC2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1cccc(F)c1)NCCCN(C(C)C)C(C)C
InChIInChI=1S/C20H34FN5O/c1-6-22-20(23-11-8-12-26(15(2)3)16(4)5)24-14-19(27)25-18-10-7-9-17(21)13-18/h7,9-10,13,15-16H,6,8,11-12,14H2,1-5H3,(H,25,27)(H2,22,23,24)
InChIKeyXZGORZYJPHTXOK-UHFFFAOYSA-N
MW379.52 g/mol
LogP2.83
Rot. Bonds10

About 2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide

2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide (PubChem CID 111692076) has the molecular formula C20H34FN5O and a molecular weight of 379.52 g/mol. Its IUPAC name is 2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide
PubChem CID111692076
Molecular FormulaC20H34FN5O
Molecular Weight379.52 g/mol
Exact Mass379.27
IUPAC Name2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1cccc(F)c1)NCCCN(C(C)C)C(C)C
InChIInChI=1S/C20H34FN5O/c1-6-22-20(23-11-8-12-26(15(2)3)16(4)5)24-14-19(27)25-18-10-7-9-17(21)13-18/h7,9-10,13,15-16H,6,8,11-12,14H2,1-5H3,(H,25,27)(H2,22,23,24)
InChIKeyXZGORZYJPHTXOK-UHFFFAOYSA-N
XLogP2.83
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111247566
2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111001379
2-[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111718868
2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111691783
2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 110998660
2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 110965529
2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111693569
2-[[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364702
2-[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111147672
2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111930853
2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111379924
1-[[[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570221

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide (CID 111692076) is 2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide is CCN/C(=N\CC(=O)Nc1cccc(F)c1)NCCCN(C(C)C)C(C)C.
What is the InChIKey of 2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide?
The InChIKey is XZGORZYJPHTXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34FN5O/c1-6-22-20(23-11-8-12-26(15(2)3)16(4)5)24-14-19(27)25-18-10-7-9-17(21)13-18/h7,9-10,13,15-16H,6,8,11-12,14H2,1-5H3,(H,25,27)(H2,22,23,24).
What are the key properties of 2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide?
2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide has a molecular weight of 379.52 g/mol, XLogP of 2.83, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 111692076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).