N-[[4-(dimethylamino)phenyl]methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxamide

C18H24N6O2 — CID 47078545

IUPACN-[[4-(dimethylamino)phenyl]methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2cn(CC(=O)N3CCCC3)nn2)cc1
InChIInChI=1S/C18H24N6O2/c1-22(2)15-7-5-14(6-8-15)11-19-18(26)16-12-24(21-20-16)13-17(25)23-9-3-4-10-23/h5-8,12H,3-4,9-11,13H2,1-2H3,(H,19,26)
InChIKeyKFWMDUYHGGJUQP-UHFFFAOYSA-N
MW356.43 g/mol
LogP0.90
Rot. Bonds6

About N-[[4-(dimethylamino)phenyl]methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxamide

N-[[4-(dimethylamino)phenyl]methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxamide (PubChem CID 47078545) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxamide
PubChem CID47078545
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2cn(CC(=O)N3CCCC3)nn2)cc1
InChIInChI=1S/C18H24N6O2/c1-22(2)15-7-5-14(6-8-15)11-19-18(26)16-12-24(21-20-16)13-17(25)23-9-3-4-10-23/h5-8,12H,3-4,9-11,13H2,1-2H3,(H,19,26)
InChIKeyKFWMDUYHGGJUQP-UHFFFAOYSA-N
XLogP0.90
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxamide (CID 47078545) is N-[[4-(dimethylamino)phenyl]methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxamide is CN(C)c1ccc(CNC(=O)c2cn(CC(=O)N3CCCC3)nn2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxamide?
The InChIKey is KFWMDUYHGGJUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-22(2)15-7-5-14(6-8-15)11-19-18(26)16-12-24(21-20-16)13-17(25)23-9-3-4-10-23/h5-8,12H,3-4,9-11,13H2,1-2H3,(H,19,26).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxamide?
N-[[4-(dimethylamino)phenyl]methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxamide has a molecular weight of 356.43 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxamide is sourced from PubChem (CID 47078545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).