methyl 3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanoate

C14H27N3O4 — CID 111408003

IUPACmethyl 3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanoate
SMILESC/N=C(/NCCCOCC1CCCO1)NCCC(=O)OC
InChIInChI=1S/C14H27N3O4/c1-15-14(17-8-6-13(18)19-2)16-7-4-9-20-11-12-5-3-10-21-12/h12H,3-11H2,1-2H3,(H2,15,16,17)
InChIKeyLHRFCXFZJYHMSI-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.30
Rot. Bonds9

About methyl 3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanoate

methyl 3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanoate (PubChem CID 111408003) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is methyl 3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanoate
PubChem CID111408003
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Namemethyl 3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanoate
SMILESC/N=C(/NCCCOCC1CCCO1)NCCC(=O)OC
InChIInChI=1S/C14H27N3O4/c1-15-14(17-8-6-13(18)19-2)16-7-4-9-20-11-12-5-3-10-21-12/h12H,3-11H2,1-2H3,(H2,15,16,17)
InChIKeyLHRFCXFZJYHMSI-UHFFFAOYSA-N
XLogP0.30
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111408865
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine
CID 111129515
N-[2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111409222
methyl 3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanoate
CID 111644126
1-(5-methoxypentyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407502
1-(2-cyclopropylethyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111604535
1-(2-butoxyethyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407925
2-methyl-1-(3-methylsulfanylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111787332
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111778932
2-methyl-1-(4-methylpentyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409288
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408600
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407796

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanoate (CID 111408003) is methyl 3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanoate is C/N=C(/NCCCOCC1CCCO1)NCCC(=O)OC.
What is the InChIKey of methyl 3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanoate?
The InChIKey is LHRFCXFZJYHMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-15-14(17-8-6-13(18)19-2)16-7-4-9-20-11-12-5-3-10-21-12/h12H,3-11H2,1-2H3,(H2,15,16,17).
What are the key properties of methyl 3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanoate?
methyl 3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanoate has a molecular weight of 301.39 g/mol, XLogP of 0.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanoate is sourced from PubChem (CID 111408003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).