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

C18H25N7O2 — CID 111071805

IUPACethyl 4-[[N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(-n3cncn3)cc2)CC1
InChIInChI=1S/C18H25N7O2/c1-2-27-18(26)24-9-7-15(8-10-24)23-17(19)21-11-14-3-5-16(6-4-14)25-13-20-12-22-25/h3-6,12-13,15H,2,7-11H2,1H3,(H3,19,21,23)
InChIKeyOFDMMRGBWPNHQM-UHFFFAOYSA-N
MW371.45 g/mol
LogP1.29
Rot. Bonds5

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

ethyl 4-[[N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111071805) has the molecular formula C18H25N7O2 and a molecular weight of 371.45 g/mol. Its IUPAC name is ethyl 4-[[N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111071805
Molecular FormulaC18H25N7O2
Molecular Weight371.45 g/mol
Exact Mass371.21
IUPAC Nameethyl 4-[[N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(-n3cncn3)cc2)CC1
InChIInChI=1S/C18H25N7O2/c1-2-27-18(26)24-9-7-15(8-10-24)23-17(19)21-11-14-3-5-16(6-4-14)25-13-20-12-22-25/h3-6,12-13,15H,2,7-11H2,1H3,(H3,19,21,23)
InChIKeyOFDMMRGBWPNHQM-UHFFFAOYSA-N
XLogP1.29
TPSA110.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-[(4-hydroxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111042043
ethyl 4-[[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111045475
ethyl 4-[[N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111069418
ethyl 4-[[N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111023362
ethyl 4-[[N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111064855
ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111024993
ethyl 4-[[N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111047265
ethyl 4-[[N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111038534
ethyl 4-[[N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111067270
ethyl 4-[[N'-[[4-(diethylamino)-3-fluorophenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111804315
ethyl 4-[[N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111066036
ethyl 4-[[N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111054044

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111071805) is ethyl 4-[[N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(-n3cncn3)cc2)CC1.
What is the InChIKey of ethyl 4-[[N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is OFDMMRGBWPNHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O2/c1-2-27-18(26)24-9-7-15(8-10-24)23-17(19)21-11-14-3-5-16(6-4-14)25-13-20-12-22-25/h3-6,12-13,15H,2,7-11H2,1H3,(H3,19,21,23).
What are the key properties of ethyl 4-[[N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 371.45 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111071805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).