methyl 2-methyl-5-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]furan-3-carboxylate

C19H32N4O4 — CID 111931036

IUPACmethyl 2-methyl-5-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]furan-3-carboxylate
SMILESC/N=C(\NCc1cc(C(=O)OC)c(C)o1)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C19H32N4O4/c1-13(2)17(23-6-8-26-9-7-23)12-22-19(20-4)21-11-15-10-16(14(3)27-15)18(24)25-5/h10,13,17H,6-9,11-12H2,1-5H3,(H2,20,21,22)
InChIKeyHWGIHNTUMVIWCZ-UHFFFAOYSA-N
MW380.49 g/mol
LogP1.40
Rot. Bonds7

About methyl 2-methyl-5-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]furan-3-carboxylate

methyl 2-methyl-5-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]furan-3-carboxylate (PubChem CID 111931036) has the molecular formula C19H32N4O4 and a molecular weight of 380.49 g/mol. Its IUPAC name is methyl 2-methyl-5-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]furan-3-carboxylate
PubChem CID111931036
Molecular FormulaC19H32N4O4
Molecular Weight380.49 g/mol
Exact Mass380.24
IUPAC Namemethyl 2-methyl-5-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]furan-3-carboxylate
SMILESC/N=C(\NCc1cc(C(=O)OC)c(C)o1)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C19H32N4O4/c1-13(2)17(23-6-8-26-9-7-23)12-22-19(20-4)21-11-15-10-16(14(3)27-15)18(24)25-5/h10,13,17H,6-9,11-12H2,1-5H3,(H2,20,21,22)
InChIKeyHWGIHNTUMVIWCZ-UHFFFAOYSA-N
XLogP1.40
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 2-methyl-5-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]furan-3-carboxylate with MolForge

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Related Compounds

methyl 2-methyl-5-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide
CID 111124962
methyl 2-methyl-5-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide
CID 119114419
methyl 2-methyl-5-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
CID 111580115
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179247
methyl 2-methyl-5-[(1-morpholin-4-ylpropan-2-ylamino)methyl]furan-3-carboxylate
CID 43779505
methyl 2-methyl-5-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]furan-3-carboxylate
CID 111685616
1-(cyclopropylmethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111868560
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675927
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111679775
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111845489
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931007
methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 111161123

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]furan-3-carboxylate (CID 111931036) is methyl 2-methyl-5-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]furan-3-carboxylate is C/N=C(\NCc1cc(C(=O)OC)c(C)o1)NCC(C(C)C)N1CCOCC1.
What is the InChIKey of methyl 2-methyl-5-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]furan-3-carboxylate?
The InChIKey is HWGIHNTUMVIWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O4/c1-13(2)17(23-6-8-26-9-7-23)12-22-19(20-4)21-11-15-10-16(14(3)27-15)18(24)25-5/h10,13,17H,6-9,11-12H2,1-5H3,(H2,20,21,22).
What are the key properties of methyl 2-methyl-5-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]furan-3-carboxylate?
methyl 2-methyl-5-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]furan-3-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]furan-3-carboxylate is sourced from PubChem (CID 111931036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).