4-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1,5-diazacycloundecane-1-carboxamide

C19H26N6O2 — CID 167971468

IUPAC4-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1,5-diazacycloundecane-1-carboxamide
SMILESO=C1CCN(C(=O)NCc2ncnn2-c2ccccc2)CCCCCCN1
InChIInChI=1S/C19H26N6O2/c26-18-10-13-24(12-7-2-1-6-11-20-18)19(27)21-14-17-22-15-23-25(17)16-8-4-3-5-9-16/h3-5,8-9,15H,1-2,6-7,10-14H2,(H,20,26)(H,21,27)
InChIKeySKUBWRQIWLZGAD-UHFFFAOYSA-N
MW370.46 g/mol
LogP1.86
Rot. Bonds3

About 4-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1,5-diazacycloundecane-1-carboxamide

4-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1,5-diazacycloundecane-1-carboxamide (PubChem CID 167971468) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 4-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1,5-diazacycloundecane-1-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1,5-diazacycloundecane-1-carboxamide
PubChem CID167971468
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name4-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1,5-diazacycloundecane-1-carboxamide
SMILESO=C1CCN(C(=O)NCc2ncnn2-c2ccccc2)CCCCCCN1
InChIInChI=1S/C19H26N6O2/c26-18-10-13-24(12-7-2-1-6-11-20-18)19(27)21-14-17-22-15-23-25(17)16-8-4-3-5-9-16/h3-5,8-9,15H,1-2,6-7,10-14H2,(H,20,26)(H,21,27)
InChIKeySKUBWRQIWLZGAD-UHFFFAOYSA-N
XLogP1.86
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-4-(4-oxo-1,5-diazacycloundecane-1-carbonyl)piperidine-1-carboxamide
CID 110201725
(4R)-4-methoxy-4-methyl-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide
CID 124887329
N-(2-methoxy-3-phenylpropyl)-4-oxo-1,5-diazecane-1-carboxamide
CID 146106412
N-benzylazonane-1-carboxamide
CID 130689649
5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one
CID 110201364
1-(2-anilinoacetyl)-1,4-diazepan-5-one
CID 63004979
2-cyclobutyl-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 167834882
N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)piperidine-1-carboxamide
CID 81423205
N-[(2-methylphenyl)methyl]piperidine-1-carboxamide
CID 108897154
N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
CID 108897499
N-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]pyrrolidine-1-carboxamide
CID 71975541
N-(pyridin-4-ylmethyl)azepane-1-carboxamide
CID 110706356

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1,5-diazacycloundecane-1-carboxamide?
The IUPAC name of 4-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1,5-diazacycloundecane-1-carboxamide (CID 167971468) is 4-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1,5-diazacycloundecane-1-carboxamide.
What is the SMILES notation for 4-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1,5-diazacycloundecane-1-carboxamide?
The canonical SMILES for 4-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1,5-diazacycloundecane-1-carboxamide is O=C1CCN(C(=O)NCc2ncnn2-c2ccccc2)CCCCCCN1.
What is the InChIKey of 4-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1,5-diazacycloundecane-1-carboxamide?
The InChIKey is SKUBWRQIWLZGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2/c26-18-10-13-24(12-7-2-1-6-11-20-18)19(27)21-14-17-22-15-23-25(17)16-8-4-3-5-9-16/h3-5,8-9,15H,1-2,6-7,10-14H2,(H,20,26)(H,21,27).
What are the key properties of 4-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1,5-diazacycloundecane-1-carboxamide?
4-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1,5-diazacycloundecane-1-carboxamide has a molecular weight of 370.46 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1,5-diazacycloundecane-1-carboxamide is sourced from PubChem (CID 167971468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).