ethyl 4-[[N'-[(3-butoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C20H32N4O3 — CID 111049528

IUPACethyl 4-[[N'-[(3-butoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCCCOc1cccc(C/N=C(\N)NC2CCN(C(=O)OCC)CC2)c1
InChIInChI=1S/C20H32N4O3/c1-3-5-13-27-18-8-6-7-16(14-18)15-22-19(21)23-17-9-11-24(12-10-17)20(25)26-4-2/h6-8,14,17H,3-5,9-13,15H2,1-2H3,(H3,21,22,23)
InChIKeyKEEUFZNOPMDJOJ-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.89
Rot. Bonds8

About ethyl 4-[[N'-[(3-butoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[(3-butoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111049528) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is ethyl 4-[[N'-[(3-butoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[(3-butoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111049528
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Nameethyl 4-[[N'-[(3-butoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCCCOc1cccc(C/N=C(\N)NC2CCN(C(=O)OCC)CC2)c1
InChIInChI=1S/C20H32N4O3/c1-3-5-13-27-18-8-6-7-16(14-18)15-22-19(21)23-17-9-11-24(12-10-17)20(25)26-4-2/h6-8,14,17H,3-5,9-13,15H2,1-2H3,(H3,21,22,23)
InChIKeyKEEUFZNOPMDJOJ-UHFFFAOYSA-N
XLogP2.89
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.89
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'-[[3-(2,2-difluoroethoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111097990
ethyl 4-[[N'-[3-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111816962
ethyl 4-[[N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111054044
ethyl 4-[[N'-[[3-(butanoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111061623
ethyl 4-[[N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111023362
ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111028449
ethyl 4-[[N'-[(2-butoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111083465
ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111061065
ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111024993
ethyl 4-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111042043
ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111061064
ethyl 4-[[N'-[[3-(3-methylbutanoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111077684

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[(3-butoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[(3-butoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111049528) is ethyl 4-[[N'-[(3-butoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[(3-butoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[(3-butoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCCCOc1cccc(C/N=C(\N)NC2CCN(C(=O)OCC)CC2)c1.
What is the InChIKey of ethyl 4-[[N'-[(3-butoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is KEEUFZNOPMDJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-3-5-13-27-18-8-6-7-16(14-18)15-22-19(21)23-17-9-11-24(12-10-17)20(25)26-4-2/h6-8,14,17H,3-5,9-13,15H2,1-2H3,(H3,21,22,23).
What are the key properties of ethyl 4-[[N'-[(3-butoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[(3-butoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[(3-butoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111049528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).