methyl 4-[2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]benzoate

C18H28N4O3 — CID 111040659

IUPACmethyl 4-[2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]benzoate
SMILESC/N=C(/NCCc1ccc(C(=O)OC)cc1)NCCN1CCOCC1
InChIInChI=1S/C18H28N4O3/c1-19-18(21-9-10-22-11-13-25-14-12-22)20-8-7-15-3-5-16(6-4-15)17(23)24-2/h3-6H,7-14H2,1-2H3,(H2,19,20,21)
InChIKeyBEBLKUKJZXHHKY-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.51
Rot. Bonds7

About methyl 4-[2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]benzoate

methyl 4-[2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]benzoate (PubChem CID 111040659) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is methyl 4-[2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]benzoate
PubChem CID111040659
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Namemethyl 4-[2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]benzoate
SMILESC/N=C(/NCCc1ccc(C(=O)OC)cc1)NCCN1CCOCC1
InChIInChI=1S/C18H28N4O3/c1-19-18(21-9-10-22-11-13-25-14-12-22)20-8-7-15-3-5-16(6-4-15)17(23)24-2/h3-6H,7-14H2,1-2H3,(H2,19,20,21)
InChIKeyBEBLKUKJZXHHKY-UHFFFAOYSA-N
XLogP0.51
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.51
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

2-methyl-1-(2-morpholin-4-ylethyl)-3-(2-phenylethyl)guanidine
CID 111022923
2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111059502
methyl 4-[[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111162388
methyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
CID 110942174
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111053889
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111562794
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111035440
methyl 4-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111209012
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 4-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111199397
methyl 4-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162223
1-N-[2-(4-fluorophenyl)ethyl]-4-N-(2-morpholin-4-ylethyl)benzene-1,4-dicarboxamide
CID 109045881

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]benzoate (CID 111040659) is methyl 4-[2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]benzoate is C/N=C(/NCCc1ccc(C(=O)OC)cc1)NCCN1CCOCC1.
What is the InChIKey of methyl 4-[2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]benzoate?
The InChIKey is BEBLKUKJZXHHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-19-18(21-9-10-22-11-13-25-14-12-22)20-8-7-15-3-5-16(6-4-15)17(23)24-2/h3-6H,7-14H2,1-2H3,(H2,19,20,21).
What are the key properties of methyl 4-[2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]benzoate?
methyl 4-[2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]benzoate has a molecular weight of 348.45 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]benzoate is sourced from PubChem (CID 111040659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).