methyl 5-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]pentanoate

C16H32N4O3 — CID 110971881

IUPACmethyl 5-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]pentanoate
SMILESCCN/C(=N\CCCN1CCOCC1)NCCCCC(=O)OC
InChIInChI=1S/C16H32N4O3/c1-3-17-16(18-8-5-4-7-15(21)22-2)19-9-6-10-20-11-13-23-14-12-20/h3-14H2,1-2H3,(H2,17,18,19)
InChIKeyLKDPJSBLPYDUKJ-UHFFFAOYSA-N
MW328.46 g/mol
LogP0.61
Rot. Bonds10

About methyl 5-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]pentanoate

methyl 5-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]pentanoate (PubChem CID 110971881) has the molecular formula C16H32N4O3 and a molecular weight of 328.46 g/mol. Its IUPAC name is methyl 5-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]pentanoate
PubChem CID110971881
Molecular FormulaC16H32N4O3
Molecular Weight328.46 g/mol
Exact Mass328.25
IUPAC Namemethyl 5-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]pentanoate
SMILESCCN/C(=N\CCCN1CCOCC1)NCCCCC(=O)OC
InChIInChI=1S/C16H32N4O3/c1-3-17-16(18-8-5-4-7-15(21)22-2)19-9-6-10-20-11-13-23-14-12-20/h3-14H2,1-2H3,(H2,17,18,19)
InChIKeyLKDPJSBLPYDUKJ-UHFFFAOYSA-N
XLogP0.61
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 50.61
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'}

Analyze methyl 5-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]pentanoate with MolForge

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Related Compounds

tert-butyl 7-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111826261
methyl 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]propanoate
CID 111325366
1-ethyl-3-(2-methoxyethyl)-2-(4-morpholin-4-ylbutyl)guanidine
CID 110939994
1-ethyl-3-(2-methoxyethyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 110939993
1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187649
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971730
methyl 5-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]pentanoate
CID 111147851
1-ethyl-3-(4-morpholin-4-ylbutyl)-2-(3-phenylpropyl)guanidine
CID 111199504
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188192
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 111494360
1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971534
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972815

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]pentanoate?
The IUPAC name of methyl 5-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]pentanoate (CID 110971881) is methyl 5-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]pentanoate.
What is the SMILES notation for methyl 5-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]pentanoate?
The canonical SMILES for methyl 5-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]pentanoate is CCN/C(=N\CCCN1CCOCC1)NCCCCC(=O)OC.
What is the InChIKey of methyl 5-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]pentanoate?
The InChIKey is LKDPJSBLPYDUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O3/c1-3-17-16(18-8-5-4-7-15(21)22-2)19-9-6-10-20-11-13-23-14-12-20/h3-14H2,1-2H3,(H2,17,18,19).
What are the key properties of methyl 5-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]pentanoate?
methyl 5-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]pentanoate has a molecular weight of 328.46 g/mol, XLogP of 0.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]pentanoate is sourced from PubChem (CID 110971881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).