ethyl 4-[[N'-[(1-butylpiperidin-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C19H37N5O2 — CID 111086509

IUPACethyl 4-[[N'-[(1-butylpiperidin-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCCCN1CCCCC1C/N=C(\N)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C19H37N5O2/c1-3-5-11-23-12-7-6-8-17(23)15-21-18(20)22-16-9-13-24(14-10-16)19(25)26-4-2/h16-17H,3-15H2,1-2H3,(H3,20,21,22)
InChIKeyXEYFPSRHARLTCX-UHFFFAOYSA-N
MW367.54 g/mol
LogP2.17
Rot. Bonds7

About ethyl 4-[[N'-[(1-butylpiperidin-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[(1-butylpiperidin-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111086509) has the molecular formula C19H37N5O2 and a molecular weight of 367.54 g/mol. Its IUPAC name is ethyl 4-[[N'-[(1-butylpiperidin-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[(1-butylpiperidin-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111086509
Molecular FormulaC19H37N5O2
Molecular Weight367.54 g/mol
Exact Mass367.29
IUPAC Nameethyl 4-[[N'-[(1-butylpiperidin-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCCCN1CCCCC1C/N=C(\N)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C19H37N5O2/c1-3-5-11-23-12-7-6-8-17(23)15-21-18(20)22-16-9-13-24(14-10-16)19(25)26-4-2/h16-17H,3-15H2,1-2H3,(H3,20,21,22)
InChIKeyXEYFPSRHARLTCX-UHFFFAOYSA-N
XLogP2.17
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 52.17
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

ethyl 4-[[N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111032942
ethyl 4-[[N'-[2-(2-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111056779
ethyl 4-[[N'-[(1-benzylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111813543
ethyl 4-[[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111059784
ethyl 4-[[N'-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111802010
2-[(1-butylpiperidin-2-yl)methyl]-1-propylguanidine;hydroiodide
CID 111086488
ethyl 4-[[N'-(4-cyclopentylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111814752
1-cyclohexyl-2-[(1-ethylpiperidin-2-yl)methyl]guanidine
CID 111803516
ethyl 4-[[N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111060379
ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025635
ethyl 4-[[N'-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110912111
ethyl 4-[[N'-[3-(oxan-4-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111819476

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[(1-butylpiperidin-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[(1-butylpiperidin-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111086509) is ethyl 4-[[N'-[(1-butylpiperidin-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[(1-butylpiperidin-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[(1-butylpiperidin-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCCCN1CCCCC1C/N=C(\N)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N'-[(1-butylpiperidin-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is XEYFPSRHARLTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O2/c1-3-5-11-23-12-7-6-8-17(23)15-21-18(20)22-16-9-13-24(14-10-16)19(25)26-4-2/h16-17H,3-15H2,1-2H3,(H3,20,21,22).
What are the key properties of ethyl 4-[[N'-[(1-butylpiperidin-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[(1-butylpiperidin-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 367.54 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[(1-butylpiperidin-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111086509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).