ethyl 4-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]butanoate

C16H32N4O2 — CID 111018205

IUPACethyl 4-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]butanoate
SMILESCCCN1CCC(N/C(=N/C)NCCCC(=O)OCC)CC1
InChIInChI=1S/C16H32N4O2/c1-4-11-20-12-8-14(9-13-20)19-16(17-3)18-10-6-7-15(21)22-5-2/h14H,4-13H2,1-3H3,(H2,17,18,19)
InChIKeyRRVNMXACWLVGKJ-UHFFFAOYSA-N
MW312.46 g/mol
LogP1.37
Rot. Bonds8

About ethyl 4-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]butanoate

ethyl 4-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]butanoate (PubChem CID 111018205) has the molecular formula C16H32N4O2 and a molecular weight of 312.46 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]butanoate
PubChem CID111018205
Molecular FormulaC16H32N4O2
Molecular Weight312.46 g/mol
Exact Mass312.25
IUPAC Nameethyl 4-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]butanoate
SMILESCCCN1CCC(N/C(=N/C)NCCCC(=O)OCC)CC1
InChIInChI=1S/C16H32N4O2/c1-4-11-20-12-8-14(9-13-20)19-16(17-3)18-10-6-7-15(21)22-5-2/h14H,4-13H2,1-3H3,(H2,17,18,19)
InChIKeyRRVNMXACWLVGKJ-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'}

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Related Compounds

ethyl 4-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]butanoate
CID 111913888
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019565
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111827235
ethyl 7-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 110992528
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328242
ethyl 4-[[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327682
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018055
ethyl 4-[[N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328600
ethyl 4-[[N-(5-methoxy-5-oxopentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328161
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328241
2-methyl-1-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111791593
ethyl 4-[[N'-methyl-N-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111785158

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]butanoate (CID 111018205) is ethyl 4-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]butanoate is CCCN1CCC(N/C(=N/C)NCCCC(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]butanoate?
The InChIKey is RRVNMXACWLVGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2/c1-4-11-20-12-8-14(9-13-20)19-16(17-3)18-10-6-7-15(21)22-5-2/h14H,4-13H2,1-3H3,(H2,17,18,19).
What are the key properties of ethyl 4-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]butanoate?
ethyl 4-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]butanoate 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 ethyl 4-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]butanoate is sourced from PubChem (CID 111018205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).