methyl 5-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]pentanoate

C20H34N4O2 — CID 111330410

IUPACmethyl 5-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]pentanoate
SMILESCCN/C(=N\CCCCC(=O)OC)NCCN(CC)c1cccc(C)c1
InChIInChI=1S/C20H34N4O2/c1-5-21-20(22-13-8-7-12-19(25)26-4)23-14-15-24(6-2)18-11-9-10-17(3)16-18/h9-11,16H,5-8,12-15H2,1-4H3,(H2,21,22,23)
InChIKeyUPUHQKRKSHNQQI-UHFFFAOYSA-N
MW362.52 g/mol
LogP2.72
Rot. Bonds11

About methyl 5-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]pentanoate

methyl 5-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]pentanoate (PubChem CID 111330410) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is methyl 5-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]pentanoate
PubChem CID111330410
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Namemethyl 5-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]pentanoate
SMILESCCN/C(=N\CCCCC(=O)OC)NCCN(CC)c1cccc(C)c1
InChIInChI=1S/C20H34N4O2/c1-5-21-20(22-13-8-7-12-19(25)26-4)23-14-15-24(6-2)18-11-9-10-17(3)16-18/h9-11,16H,5-8,12-15H2,1-4H3,(H2,21,22,23)
InChIKeyUPUHQKRKSHNQQI-UHFFFAOYSA-N
XLogP2.72
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111330570
methyl 6-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111330959
N-[2-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]ethyl]acetamide
CID 111330894
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111330888
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-(2-pyrazol-1-ylethyl)guanidine
CID 111330986
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111330779
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111612996
2-[3-[[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111765976
N-[2-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111330897
methyl 5-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111900506
3-[[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111330448
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111330421

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]pentanoate?
The IUPAC name of methyl 5-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]pentanoate (CID 111330410) is methyl 5-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]pentanoate.
What is the SMILES notation for methyl 5-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]pentanoate?
The canonical SMILES for methyl 5-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]pentanoate is CCN/C(=N\CCCCC(=O)OC)NCCN(CC)c1cccc(C)c1.
What is the InChIKey of methyl 5-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]pentanoate?
The InChIKey is UPUHQKRKSHNQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-5-21-20(22-13-8-7-12-19(25)26-4)23-14-15-24(6-2)18-11-9-10-17(3)16-18/h9-11,16H,5-8,12-15H2,1-4H3,(H2,21,22,23).
What are the key properties of methyl 5-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]pentanoate?
methyl 5-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]pentanoate has a molecular weight of 362.52 g/mol, XLogP of 2.72, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]pentanoate is sourced from PubChem (CID 111330410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).