methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanoate

C16H32N4O2 — CID 111321504

IUPACmethyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanoate
SMILESC/N=C(\NCC(C)C(=O)OC)NCC(C)(C)N1CCCCC1
InChIInChI=1S/C16H32N4O2/c1-13(14(21)22-5)11-18-15(17-4)19-12-16(2,3)20-9-7-6-8-10-20/h13H,6-12H2,1-5H3,(H2,17,18,19)
InChIKeyHIIBCVNPGGIXLR-UHFFFAOYSA-N
MW312.46 g/mol
LogP1.23
Rot. Bonds6

About methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanoate

methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanoate (PubChem CID 111321504) has the molecular formula C16H32N4O2 and a molecular weight of 312.46 g/mol. Its IUPAC name is methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanoate
PubChem CID111321504
Molecular FormulaC16H32N4O2
Molecular Weight312.46 g/mol
Exact Mass312.25
IUPAC Namemethyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanoate
SMILESC/N=C(\NCC(C)C(=O)OC)NCC(C)(C)N1CCCCC1
InChIInChI=1S/C16H32N4O2/c1-13(14(21)22-5)11-18-15(17-4)19-12-16(2,3)20-9-7-6-8-10-20/h13H,6-12H2,1-5H3,(H2,17,18,19)
InChIKeyHIIBCVNPGGIXLR-UHFFFAOYSA-N
XLogP1.23
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanoate
CID 111610006
1-(cyclopropylmethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320148
tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propan-2-yl]carbamate
CID 111774992
1-(cyclopropylmethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320147
methyl 2-methyl-3-[[N'-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111292738
2-methyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111967484
2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111838122
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-(2-methylsulfonylethyl)guanidine
CID 111320728
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111320123
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703958
3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111320173
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111314743

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanoate?
The IUPAC name of methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanoate (CID 111321504) is methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanoate is C/N=C(\NCC(C)C(=O)OC)NCC(C)(C)N1CCCCC1.
What is the InChIKey of methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanoate?
The InChIKey is HIIBCVNPGGIXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2/c1-13(14(21)22-5)11-18-15(17-4)19-12-16(2,3)20-9-7-6-8-10-20/h13H,6-12H2,1-5H3,(H2,17,18,19).
What are the key properties of methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanoate?
methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanoate has a molecular weight of 312.46 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanoate is sourced from PubChem (CID 111321504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).