N-ethyl-3-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-2,2-dimethylpropanamide

C20H33FN4O2 — CID 109476115

IUPACN-ethyl-3-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-2,2-dimethylpropanamide
SMILESCCNC(=O)C(C)(C)C/N=C(\NCC)NCC(CC)Oc1cccc(F)c1
InChIInChI=1S/C20H33FN4O2/c1-6-16(27-17-11-9-10-15(21)12-17)13-24-19(23-8-3)25-14-20(4,5)18(26)22-7-2/h9-12,16H,6-8,13-14H2,1-5H3,(H,22,26)(H2,23,24,25)
InChIKeyLZSSBMPGHPEOQX-UHFFFAOYSA-N
MW380.51 g/mol
LogP2.70
Rot. Bonds10

About N-ethyl-3-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-2,2-dimethylpropanamide

N-ethyl-3-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-2,2-dimethylpropanamide (PubChem CID 109476115) has the molecular formula C20H33FN4O2 and a molecular weight of 380.51 g/mol. Its IUPAC name is N-ethyl-3-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-ethyl-3-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-2,2-dimethylpropanamide
PubChem CID109476115
Molecular FormulaC20H33FN4O2
Molecular Weight380.51 g/mol
Exact Mass380.26
IUPAC NameN-ethyl-3-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-2,2-dimethylpropanamide
SMILESCCNC(=O)C(C)(C)C/N=C(\NCC)NCC(CC)Oc1cccc(F)c1
InChIInChI=1S/C20H33FN4O2/c1-6-16(27-17-11-9-10-15(21)12-17)13-24-19(23-8-3)25-14-20(4,5)18(26)22-7-2/h9-12,16H,6-8,13-14H2,1-5H3,(H,22,26)(H2,23,24,25)
InChIKeyLZSSBMPGHPEOQX-UHFFFAOYSA-N
XLogP2.70
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.70
H-Bond Donors ≤ 53
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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Related Compounds

N-ethyl-3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-2,2-dimethylpropanamide
CID 109476113
N-tert-butyl-2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]acetamide
CID 109475233
2-(2,2-difluoroethyl)-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide
CID 109475644
2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109475634
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
CID 109475501
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 109475597
1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine
CID 111970146
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 109475940
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 109475503
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109475180
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]guanidine
CID 109476309
2-amino-N-[2-(3-fluorophenoxy)butyl]-2-phenylpropanamide
CID 120593918

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-2,2-dimethylpropanamide?
The IUPAC name of N-ethyl-3-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-2,2-dimethylpropanamide (CID 109476115) is N-ethyl-3-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-2,2-dimethylpropanamide.
What is the SMILES notation for N-ethyl-3-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-2,2-dimethylpropanamide?
The canonical SMILES for N-ethyl-3-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-2,2-dimethylpropanamide is CCNC(=O)C(C)(C)C/N=C(\NCC)NCC(CC)Oc1cccc(F)c1.
What is the InChIKey of N-ethyl-3-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-2,2-dimethylpropanamide?
The InChIKey is LZSSBMPGHPEOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN4O2/c1-6-16(27-17-11-9-10-15(21)12-17)13-24-19(23-8-3)25-14-20(4,5)18(26)22-7-2/h9-12,16H,6-8,13-14H2,1-5H3,(H,22,26)(H2,23,24,25).
What are the key properties of N-ethyl-3-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-2,2-dimethylpropanamide?
N-ethyl-3-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-2,2-dimethylpropanamide has a molecular weight of 380.51 g/mol, XLogP of 2.70, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-2,2-dimethylpropanamide is sourced from PubChem (CID 109476115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).