ethyl 4-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]piperidine-1-carboxylate

C19H25N5O3 — CID 40881117

IUPACethyl 4-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)CC1
InChIInChI=1S/C19H25N5O3/c1-3-27-19(26)23-10-8-16(9-11-23)18(25)22-14(2)15-4-6-17(7-5-15)24-13-20-12-21-24/h4-7,12-14,16H,3,8-11H2,1-2H3,(H,22,25)/t14-/m1/s1
InChIKeyLXBVHUHIFAQINA-CQSZACIVSA-N
MW371.44 g/mol
LogP2.31
Rot. Bonds5

About ethyl 4-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]piperidine-1-carboxylate

ethyl 4-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 40881117) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is ethyl 4-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]piperidine-1-carboxylate
PubChem CID40881117
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Nameethyl 4-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)CC1
InChIInChI=1S/C19H25N5O3/c1-3-27-19(26)23-10-8-16(9-11-23)18(25)22-14(2)15-4-6-17(7-5-15)24-13-20-12-21-24/h4-7,12-14,16H,3,8-11H2,1-2H3,(H,22,25)/t14-/m1/s1
InChIKeyLXBVHUHIFAQINA-CQSZACIVSA-N
XLogP2.31
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]cyclohexanecarboxamide
CID 17427032
4-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672318
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride
CID 119271886
ethyl 4-(1-phenylethylcarbamoyl)piperidine-1-carboxylate
CID 46798149
ethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperidine-1-carboxylate
CID 46448992
2-amino-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide;hydrochloride
CID 119271884
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-3-carboxamide
CID 119271899
2-cyclopentyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 41088887
1-(4-ethylphenyl)-5-oxo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 43030681
ethyl 4-[[N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111071805
(3S)-1-N-phenyl-3-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-1,3-dicarboxamide
CID 40811999
ethyl 4-[[(1S)-1-pyridin-2-ylethyl]carbamoyl]piperidine-1-carboxylate
CID 35939336

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]piperidine-1-carboxylate (CID 40881117) is ethyl 4-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(C(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)CC1.
What is the InChIKey of ethyl 4-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is LXBVHUHIFAQINA-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-3-27-19(26)23-10-8-16(9-11-23)18(25)22-14(2)15-4-6-17(7-5-15)24-13-20-12-21-24/h4-7,12-14,16H,3,8-11H2,1-2H3,(H,22,25)/t14-/m1/s1.
What are the key properties of ethyl 4-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]piperidine-1-carboxylate?
ethyl 4-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 40881117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).