methyl 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]propanoate

C16H32N4O2 — CID 111325366

IUPACmethyl 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]propanoate
SMILESCCN/C(=N\CCCN1CCCCCC1)NCCC(=O)OC
InChIInChI=1S/C16H32N4O2/c1-3-17-16(19-11-9-15(21)22-2)18-10-8-14-20-12-6-4-5-7-13-20/h3-14H2,1-2H3,(H2,17,18,19)
InChIKeyQTLKUWOPHKGEMZ-UHFFFAOYSA-N
MW312.46 g/mol
LogP1.37
Rot. Bonds8

About methyl 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]propanoate

methyl 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]propanoate (PubChem CID 111325366) has the molecular formula C16H32N4O2 and a molecular weight of 312.46 g/mol. Its IUPAC name is methyl 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]propanoate
PubChem CID111325366
Molecular FormulaC16H32N4O2
Molecular Weight312.46 g/mol
Exact Mass312.25
IUPAC Namemethyl 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]propanoate
SMILESCCN/C(=N\CCCN1CCCCCC1)NCCC(=O)OC
InChIInChI=1S/C16H32N4O2/c1-3-17-16(19-11-9-15(21)22-2)18-10-8-14-20-12-6-4-5-7-13-20/h3-14H2,1-2H3,(H2,17,18,19)
InChIKeyQTLKUWOPHKGEMZ-UHFFFAOYSA-N
XLogP1.37
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]propanoate with MolForge

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Related Compounds

2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111324775
methyl 5-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]pentanoate
CID 110971881
2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide
CID 111149811
3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide
CID 111324711
3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopentylpropanamide
CID 111324750
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111324983
1-ethyl-2-(3-methoxypropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 110974029
1-ethyl-3-(2-methoxyethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 110939989
1-ethyl-2-(3-methylsulfonylpropyl)-3-(2-piperidin-1-ylethyl)guanidine
CID 111415167
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111325143
methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111128892
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111406971

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]propanoate (CID 111325366) is methyl 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]propanoate is CCN/C(=N\CCCN1CCCCCC1)NCCC(=O)OC.
What is the InChIKey of methyl 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]propanoate?
The InChIKey is QTLKUWOPHKGEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2/c1-3-17-16(19-11-9-15(21)22-2)18-10-8-14-20-12-6-4-5-7-13-20/h3-14H2,1-2H3,(H2,17,18,19).
What are the key properties of methyl 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]propanoate?
methyl 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]propanoate has a molecular weight of 312.46 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]propanoate is sourced from PubChem (CID 111325366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).