methyl 5-[[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate

C22H29N3O4 — CID 111576633

IUPACmethyl 5-[[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCCN/C(=N\Cc1ccccc1OCC1CC1)NCc1cc(C(=O)OC)c(C)o1
InChIInChI=1S/C22H29N3O4/c1-4-23-22(25-13-18-11-19(15(2)29-18)21(26)27-3)24-12-17-7-5-6-8-20(17)28-14-16-9-10-16/h5-8,11,16H,4,9-10,12-14H2,1-3H3,(H2,23,24,25)
InChIKeyPRIBPLNWBHUWDY-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.42
Rot. Bonds9

About methyl 5-[[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 111576633) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl 5-[[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
PubChem CID111576633
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Namemethyl 5-[[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCCN/C(=N\Cc1ccccc1OCC1CC1)NCc1cc(C(=O)OC)c(C)o1
InChIInChI=1S/C22H29N3O4/c1-4-23-22(25-13-18-11-19(15(2)29-18)21(26)27-3)24-12-17-7-5-6-8-20(17)28-14-16-9-10-16/h5-8,11,16H,4,9-10,12-14H2,1-3H3,(H2,23,24,25)
InChIKeyPRIBPLNWBHUWDY-UHFFFAOYSA-N
XLogP3.42
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.42
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'}

Analyze methyl 5-[[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111577293
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111986047
methyl 5-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111391094
1-(cyclopropylmethyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111867474
N-benzyl-2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide
CID 111576909
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111576886
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111576683
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111577291
methyl 5-[[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 111889615
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide
CID 111576912
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111577280
3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111577514

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate (CID 111576633) is methyl 5-[[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate is CCN/C(=N\Cc1ccccc1OCC1CC1)NCc1cc(C(=O)OC)c(C)o1.
What is the InChIKey of methyl 5-[[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is PRIBPLNWBHUWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-4-23-22(25-13-18-11-19(15(2)29-18)21(26)27-3)24-12-17-7-5-6-8-20(17)28-14-16-9-10-16/h5-8,11,16H,4,9-10,12-14H2,1-3H3,(H2,23,24,25).
What are the key properties of methyl 5-[[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 111576633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).