methyl 5-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate

C18H27N5O3 — CID 111279141

IUPACmethyl 5-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCc1cc(C(=O)OC)c(C)o1
InChIInChI=1S/C18H27N5O3/c1-12-9-13(2)23(22-12)8-6-7-20-18(19-4)21-11-15-10-16(14(3)26-15)17(24)25-5/h9-10H,6-8,11H2,1-5H3,(H2,19,20,21)
InChIKeyYMYBYELRJLEAMH-UHFFFAOYSA-N
MW361.45 g/mol
LogP1.94
Rot. Bonds7

About methyl 5-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 111279141) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is methyl 5-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
PubChem CID111279141
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC Namemethyl 5-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCc1cc(C(=O)OC)c(C)o1
InChIInChI=1S/C18H27N5O3/c1-12-9-13(2)23(22-12)8-6-7-20-18(19-4)21-11-15-10-16(14(3)26-15)17(24)25-5/h9-10H,6-8,11H2,1-5H3,(H2,19,20,21)
InChIKeyYMYBYELRJLEAMH-UHFFFAOYSA-N
XLogP1.94
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 111161123
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975431
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
methyl 2-methyl-5-[[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
CID 111886804
methyl 2-methyl-5-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
CID 111580115
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111280961
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-propylguanidine
CID 111225449
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111278156
methyl 5-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 111652252
1-[(2,4-dimethylphenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111278859
methyl N-[4-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111279091
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111279411

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate (CID 111279141) is methyl 5-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate is C/N=C(\NCCCn1nc(C)cc1C)NCc1cc(C(=O)OC)c(C)o1.
What is the InChIKey of methyl 5-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is YMYBYELRJLEAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-12-9-13(2)23(22-12)8-6-7-20-18(19-4)21-11-15-10-16(14(3)26-15)17(24)25-5/h9-10H,6-8,11H2,1-5H3,(H2,19,20,21).
What are the key properties of methyl 5-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 361.45 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 111279141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).