ethyl 4-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]butanoate

C17H26FN3O2 — CID 111286057

IUPACethyl 4-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]butanoate
SMILESCCN/C(=N\CCCC(=O)OCC)N(C)Cc1cccc(F)c1
InChIInChI=1S/C17H26FN3O2/c1-4-19-17(20-11-7-10-16(22)23-5-2)21(3)13-14-8-6-9-15(18)12-14/h6,8-9,12H,4-5,7,10-11,13H2,1-3H3,(H,19,20)
InChIKeyDVTVZJRQJMNMDU-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.57
Rot. Bonds8

About ethyl 4-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]butanoate

ethyl 4-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]butanoate (PubChem CID 111286057) has the molecular formula C17H26FN3O2 and a molecular weight of 323.41 g/mol. Its IUPAC name is ethyl 4-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]butanoate
PubChem CID111286057
Molecular FormulaC17H26FN3O2
Molecular Weight323.41 g/mol
Exact Mass323.20
IUPAC Nameethyl 4-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]butanoate
SMILESCCN/C(=N\CCCC(=O)OCC)N(C)Cc1cccc(F)c1
InChIInChI=1S/C17H26FN3O2/c1-4-19-17(20-11-7-10-16(22)23-5-2)21(3)13-14-8-6-9-15(18)12-14/h6,8-9,12H,4-5,7,10-11,13H2,1-3H3,(H,19,20)
InChIKeyDVTVZJRQJMNMDU-UHFFFAOYSA-N
XLogP2.57
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
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

ethyl 4-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111285020
ethyl 4-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]butanoate
CID 111275379
2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285375
3-ethyl-2-(2-ethylsulfonylethyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285941
methyl 5-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]pentanoate
CID 110950776
3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111285612
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111286184
3-amino-2-(3-ethoxypropyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 116513039
methyl 5-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]pentanoate
CID 111288875
N-cyclohexyl-3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide
CID 111286488
methyl 5-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]pentanoate;hydroiodide
CID 111288874
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-prop-2-enylguanidine
CID 111285057

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]butanoate?
The IUPAC name of ethyl 4-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]butanoate (CID 111286057) is ethyl 4-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]butanoate.
What is the SMILES notation for ethyl 4-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]butanoate?
The canonical SMILES for ethyl 4-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]butanoate is CCN/C(=N\CCCC(=O)OCC)N(C)Cc1cccc(F)c1.
What is the InChIKey of ethyl 4-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]butanoate?
The InChIKey is DVTVZJRQJMNMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O2/c1-4-19-17(20-11-7-10-16(22)23-5-2)21(3)13-14-8-6-9-15(18)12-14/h6,8-9,12H,4-5,7,10-11,13H2,1-3H3,(H,19,20).
What are the key properties of ethyl 4-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]butanoate?
ethyl 4-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]butanoate has a molecular weight of 323.41 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]butanoate is sourced from PubChem (CID 111286057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).