ethyl 4-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]butanoate

C18H35N3O4 — CID 111644660

IUPACethyl 4-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]butanoate
SMILESCCN/C(=N\CCCC(=O)OCC)NCCCOCC1CCOCC1
InChIInChI=1S/C18H35N3O4/c1-3-19-18(20-10-5-7-17(22)25-4-2)21-11-6-12-24-15-16-8-13-23-14-9-16/h16H,3-15H2,1-2H3,(H2,19,20,21)
InChIKeyBDJMTMIMTYXTNW-UHFFFAOYSA-N
MW357.50 g/mol
LogP1.72
Rot. Bonds12

About ethyl 4-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]butanoate

ethyl 4-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]butanoate (PubChem CID 111644660) has the molecular formula C18H35N3O4 and a molecular weight of 357.50 g/mol. Its IUPAC name is ethyl 4-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]butanoate
PubChem CID111644660
Molecular FormulaC18H35N3O4
Molecular Weight357.50 g/mol
Exact Mass357.26
IUPAC Nameethyl 4-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]butanoate
SMILESCCN/C(=N\CCCC(=O)OCC)NCCCOCC1CCOCC1
InChIInChI=1S/C18H35N3O4/c1-3-19-18(20-10-5-7-17(22)25-4-2)21-11-6-12-24-15-16-8-13-23-14-9-16/h16H,3-15H2,1-2H3,(H2,19,20,21)
InChIKeyBDJMTMIMTYXTNW-UHFFFAOYSA-N
XLogP1.72
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide
CID 111392766
3-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111642133
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111642556
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643464
N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111643509
1-ethyl-3-(5-methoxypentyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642674
1-ethyl-3-(2-methoxyethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643487
1-(2-butoxyethyl)-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643791
methyl 5-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111391910
1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111988326
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644682
1-ethyl-3-(2-methylsulfonylethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642653

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]butanoate?
The IUPAC name of ethyl 4-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]butanoate (CID 111644660) is ethyl 4-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]butanoate.
What is the SMILES notation for ethyl 4-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]butanoate?
The canonical SMILES for ethyl 4-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]butanoate is CCN/C(=N\CCCC(=O)OCC)NCCCOCC1CCOCC1.
What is the InChIKey of ethyl 4-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]butanoate?
The InChIKey is BDJMTMIMTYXTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O4/c1-3-19-18(20-10-5-7-17(22)25-4-2)21-11-6-12-24-15-16-8-13-23-14-9-16/h16H,3-15H2,1-2H3,(H2,19,20,21).
What are the key properties of ethyl 4-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]butanoate?
ethyl 4-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]butanoate has a molecular weight of 357.50 g/mol, XLogP of 1.72, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]butanoate is sourced from PubChem (CID 111644660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).