(2R)-2-(4-ethoxyphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide

C18H25N5O2 — CID 94058325

IUPAC(2R)-2-(4-ethoxyphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide
SMILESCCOc1ccc([C@H]2CCCN2C(=O)NCCCn2cncn2)cc1
InChIInChI=1S/C18H25N5O2/c1-2-25-16-8-6-15(7-9-16)17-5-3-12-23(17)18(24)20-10-4-11-22-14-19-13-21-22/h6-9,13-14,17H,2-5,10-12H2,1H3,(H,20,24)/t17-/m1/s1
InChIKeyGGHNUWNQWUGIEX-QGZVFWFLSA-N
MW343.43 g/mol
LogP2.61
Rot. Bonds7

About (2R)-2-(4-ethoxyphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide

(2R)-2-(4-ethoxyphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide (PubChem CID 94058325) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (2R)-2-(4-ethoxyphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-(4-ethoxyphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide
PubChem CID94058325
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name(2R)-2-(4-ethoxyphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide
SMILESCCOc1ccc([C@H]2CCCN2C(=O)NCCCn2cncn2)cc1
InChIInChI=1S/C18H25N5O2/c1-2-25-16-8-6-15(7-9-16)17-5-3-12-23(17)18(24)20-10-4-11-22-14-19-13-21-22/h6-9,13-14,17H,2-5,10-12H2,1H3,(H,20,24)/t17-/m1/s1
InChIKeyGGHNUWNQWUGIEX-QGZVFWFLSA-N
XLogP2.61
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-ethoxyphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-2-(4-ethoxyphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide (CID 94058325) is (2R)-2-(4-ethoxyphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-2-(4-ethoxyphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-2-(4-ethoxyphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide is CCOc1ccc([C@H]2CCCN2C(=O)NCCCn2cncn2)cc1.
What is the InChIKey of (2R)-2-(4-ethoxyphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide?
The InChIKey is GGHNUWNQWUGIEX-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-2-25-16-8-6-15(7-9-16)17-5-3-12-23(17)18(24)20-10-4-11-22-14-19-13-21-22/h6-9,13-14,17H,2-5,10-12H2,1H3,(H,20,24)/t17-/m1/s1.
What are the key properties of (2R)-2-(4-ethoxyphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide?
(2R)-2-(4-ethoxyphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide has a molecular weight of 343.43 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-ethoxyphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 94058325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).