1-(2-ethoxybenzoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide

C18H23N5O3 — CID 136576678

IUPAC1-(2-ethoxybenzoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
SMILESCCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nncn1C
InChIInChI=1S/C18H23N5O3/c1-3-26-15-9-5-4-7-13(15)18(25)23-10-6-8-14(23)17(24)19-11-16-21-20-12-22(16)2/h4-5,7,9,12,14H,3,6,8,10-11H2,1-2H3,(H,19,24)
InChIKeyPYNSFEJMCNHTIN-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.13
Rot. Bonds6

About 1-(2-ethoxybenzoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide

1-(2-ethoxybenzoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 136576678) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-(2-ethoxybenzoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-ethoxybenzoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID136576678
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name1-(2-ethoxybenzoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
SMILESCCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nncn1C
InChIInChI=1S/C18H23N5O3/c1-3-26-15-9-5-4-7-13(15)18(25)23-10-6-8-14(23)17(24)19-11-16-21-20-12-22(16)2/h4-5,7,9,12,14H,3,6,8,10-11H2,1-2H3,(H,19,24)
InChIKeyPYNSFEJMCNHTIN-UHFFFAOYSA-N
XLogP1.13
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxybenzoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-ethoxybenzoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide (CID 136576678) is 1-(2-ethoxybenzoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-ethoxybenzoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-ethoxybenzoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide is CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nncn1C.
What is the InChIKey of 1-(2-ethoxybenzoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is PYNSFEJMCNHTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-3-26-15-9-5-4-7-13(15)18(25)23-10-6-8-14(23)17(24)19-11-16-21-20-12-22(16)2/h4-5,7,9,12,14H,3,6,8,10-11H2,1-2H3,(H,19,24).
What are the key properties of 1-(2-ethoxybenzoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide?
1-(2-ethoxybenzoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxybenzoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 136576678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).