methyl 3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]-2-methylpropanoate

C17H34N4O3 — CID 111931118

IUPACmethyl 3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]-2-methylpropanoate
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)NCC(C)C(=O)OC
InChIInChI=1S/C17H34N4O3/c1-6-18-17(19-11-14(4)16(22)23-5)20-12-15(13(2)3)21-7-9-24-10-8-21/h13-15H,6-12H2,1-5H3,(H2,18,19,20)
InChIKeyCVMLLBIKSRGTGD-UHFFFAOYSA-N
MW342.48 g/mol
LogP0.71
Rot. Bonds8

About methyl 3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]-2-methylpropanoate

methyl 3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]-2-methylpropanoate (PubChem CID 111931118) has the molecular formula C17H34N4O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is methyl 3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]-2-methylpropanoate
PubChem CID111931118
Molecular FormulaC17H34N4O3
Molecular Weight342.48 g/mol
Exact Mass342.26
IUPAC Namemethyl 3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]-2-methylpropanoate
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)NCC(C)C(=O)OC
InChIInChI=1S/C17H34N4O3/c1-6-18-17(19-11-14(4)16(22)23-5)20-12-15(13(2)3)21-7-9-24-10-8-21/h13-15H,6-12H2,1-5H3,(H2,18,19,20)
InChIKeyCVMLLBIKSRGTGD-UHFFFAOYSA-N
XLogP0.71
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-ethyl-3-(2-methoxyethyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110942554
1-ethyl-3-(2-methoxyethyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 110942553
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188264
tert-butyl N-[3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886656
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111998747
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111930809
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111366366
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931943
1-(2-cyclopropylethyl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111604738
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972920
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111717868
1-(4-ethoxybutyl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931884

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]-2-methylpropanoate (CID 111931118) is methyl 3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]-2-methylpropanoate is CCN/C(=N\CC(C(C)C)N1CCOCC1)NCC(C)C(=O)OC.
What is the InChIKey of methyl 3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]-2-methylpropanoate?
The InChIKey is CVMLLBIKSRGTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O3/c1-6-18-17(19-11-14(4)16(22)23-5)20-12-15(13(2)3)21-7-9-24-10-8-21/h13-15H,6-12H2,1-5H3,(H2,18,19,20).
What are the key properties of methyl 3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]-2-methylpropanoate?
methyl 3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]-2-methylpropanoate has a molecular weight of 342.48 g/mol, XLogP of 0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 111931118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).