methyl 3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanoate

C15H29N3O4 — CID 111644126

IUPACmethyl 3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanoate
SMILESC/N=C(/NCCCOCC1CCOCC1)NCCC(=O)OC
InChIInChI=1S/C15H29N3O4/c1-16-15(18-8-4-14(19)20-2)17-7-3-9-22-12-13-5-10-21-11-6-13/h13H,3-12H2,1-2H3,(H2,16,17,18)
InChIKeyNPIPAKJIDRTTHM-UHFFFAOYSA-N
MW315.41 g/mol
LogP0.55
Rot. Bonds9

About methyl 3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanoate

methyl 3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanoate (PubChem CID 111644126) has the molecular formula C15H29N3O4 and a molecular weight of 315.41 g/mol. Its IUPAC name is methyl 3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanoate
PubChem CID111644126
Molecular FormulaC15H29N3O4
Molecular Weight315.41 g/mol
Exact Mass315.22
IUPAC Namemethyl 3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanoate
SMILESC/N=C(/NCCCOCC1CCOCC1)NCCC(=O)OC
InChIInChI=1S/C15H29N3O4/c1-16-15(18-8-4-14(19)20-2)17-7-3-9-22-12-13-5-10-21-11-6-13/h13H,3-12H2,1-2H3,(H2,16,17,18)
InChIKeyNPIPAKJIDRTTHM-UHFFFAOYSA-N
XLogP0.55
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 50.55
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'}

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Related Compounds

methyl 3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanoate
CID 111408003
1-(5-methoxypentyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643701
N-butan-2-yl-3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111643169
1-(cyclooctylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642760
1-(2-butoxyethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644024
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644896
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111643241
1-(3-cyclopentylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642003
1-[3-(dimethylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643659
1-(3-methoxypropyl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647528
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111641989
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647514

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanoate (CID 111644126) is methyl 3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanoate is C/N=C(/NCCCOCC1CCOCC1)NCCC(=O)OC.
What is the InChIKey of methyl 3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanoate?
The InChIKey is NPIPAKJIDRTTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O4/c1-16-15(18-8-4-14(19)20-2)17-7-3-9-22-12-13-5-10-21-11-6-13/h13H,3-12H2,1-2H3,(H2,16,17,18).
What are the key properties of methyl 3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanoate?
methyl 3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanoate has a molecular weight of 315.41 g/mol, XLogP of 0.55, 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-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanoate is sourced from PubChem (CID 111644126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).