N,N-diethyl-1-[4-[[2-(1-methylpyrrol-3-yl)acetyl]amino]cyclohexyl]triazole-4-carboxamide

C20H30N6O2 — CID 42192714

IUPACN,N-diethyl-1-[4-[[2-(1-methylpyrrol-3-yl)acetyl]amino]cyclohexyl]triazole-4-carboxamide
SMILESCCN(CC)C(=O)c1cn(C2CCC(NC(=O)Cc3ccn(C)c3)CC2)nn1
InChIInChI=1S/C20H30N6O2/c1-4-25(5-2)20(28)18-14-26(23-22-18)17-8-6-16(7-9-17)21-19(27)12-15-10-11-24(3)13-15/h10-11,13-14,16-17H,4-9,12H2,1-3H3,(H,21,27)
InChIKeyYVFPWEOEUNPFJM-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.94
Rot. Bonds7

About N,N-diethyl-1-[4-[[2-(1-methylpyrrol-3-yl)acetyl]amino]cyclohexyl]triazole-4-carboxamide

N,N-diethyl-1-[4-[[2-(1-methylpyrrol-3-yl)acetyl]amino]cyclohexyl]triazole-4-carboxamide (PubChem CID 42192714) has the molecular formula C20H30N6O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is N,N-diethyl-1-[4-[[2-(1-methylpyrrol-3-yl)acetyl]amino]cyclohexyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-1-[4-[[2-(1-methylpyrrol-3-yl)acetyl]amino]cyclohexyl]triazole-4-carboxamide
PubChem CID42192714
Molecular FormulaC20H30N6O2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC NameN,N-diethyl-1-[4-[[2-(1-methylpyrrol-3-yl)acetyl]amino]cyclohexyl]triazole-4-carboxamide
SMILESCCN(CC)C(=O)c1cn(C2CCC(NC(=O)Cc3ccn(C)c3)CC2)nn1
InChIInChI=1S/C20H30N6O2/c1-4-25(5-2)20(28)18-14-26(23-22-18)17-8-6-16(7-9-17)21-19(27)12-15-10-11-24(3)13-15/h10-11,13-14,16-17H,4-9,12H2,1-3H3,(H,21,27)
InChIKeyYVFPWEOEUNPFJM-UHFFFAOYSA-N
XLogP1.94
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[4-[[2-(1-methylpyrrol-3-yl)acetyl]amino]cyclohexyl]triazole-4-carboxamide?
The IUPAC name of N,N-diethyl-1-[4-[[2-(1-methylpyrrol-3-yl)acetyl]amino]cyclohexyl]triazole-4-carboxamide (CID 42192714) is N,N-diethyl-1-[4-[[2-(1-methylpyrrol-3-yl)acetyl]amino]cyclohexyl]triazole-4-carboxamide.
What is the SMILES notation for N,N-diethyl-1-[4-[[2-(1-methylpyrrol-3-yl)acetyl]amino]cyclohexyl]triazole-4-carboxamide?
The canonical SMILES for N,N-diethyl-1-[4-[[2-(1-methylpyrrol-3-yl)acetyl]amino]cyclohexyl]triazole-4-carboxamide is CCN(CC)C(=O)c1cn(C2CCC(NC(=O)Cc3ccn(C)c3)CC2)nn1.
What is the InChIKey of N,N-diethyl-1-[4-[[2-(1-methylpyrrol-3-yl)acetyl]amino]cyclohexyl]triazole-4-carboxamide?
The InChIKey is YVFPWEOEUNPFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2/c1-4-25(5-2)20(28)18-14-26(23-22-18)17-8-6-16(7-9-17)21-19(27)12-15-10-11-24(3)13-15/h10-11,13-14,16-17H,4-9,12H2,1-3H3,(H,21,27).
What are the key properties of N,N-diethyl-1-[4-[[2-(1-methylpyrrol-3-yl)acetyl]amino]cyclohexyl]triazole-4-carboxamide?
N,N-diethyl-1-[4-[[2-(1-methylpyrrol-3-yl)acetyl]amino]cyclohexyl]triazole-4-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[4-[[2-(1-methylpyrrol-3-yl)acetyl]amino]cyclohexyl]triazole-4-carboxamide is sourced from PubChem (CID 42192714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).