N-(2-aminoethyl)-N-benzyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepine-2-carboxamide

C18H22N4O2 — CID 166261394

IUPACN-(2-aminoethyl)-N-benzyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepine-2-carboxamide
SMILESNCCN(Cc1ccccc1)C(=O)c1cc2n(n1)CCCCC2=O
InChIInChI=1S/C18H22N4O2/c19-9-11-21(13-14-6-2-1-3-7-14)18(24)15-12-16-17(23)8-4-5-10-22(16)20-15/h1-3,6-7,12H,4-5,8-11,13,19H2
InChIKeyDXOPLPXXTOQGBR-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.85
Rot. Bonds5

About N-(2-aminoethyl)-N-benzyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepine-2-carboxamide

N-(2-aminoethyl)-N-benzyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepine-2-carboxamide (PubChem CID 166261394) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-benzyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepine-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-benzyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepine-2-carboxamide
PubChem CID166261394
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC NameN-(2-aminoethyl)-N-benzyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepine-2-carboxamide
SMILESNCCN(Cc1ccccc1)C(=O)c1cc2n(n1)CCCCC2=O
InChIInChI=1S/C18H22N4O2/c19-9-11-21(13-14-6-2-1-3-7-14)18(24)15-12-16-17(23)8-4-5-10-22(16)20-15/h1-3,6-7,12H,4-5,8-11,13,19H2
InChIKeyDXOPLPXXTOQGBR-UHFFFAOYSA-N
XLogP1.85
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepine-2-carboxylic acid
CID 22605296
N-benzyl-N-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 46077290
N-benzyl-N-ethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 90536729
N-(2-aminoethyl)-N-benzyl-2-chloro-4-fluorobenzamide
CID 104859477
1-(2-aminoethyl)-1-benzyl-3,3-dimethylurea
CID 79153729
N-(3-aminopropyl)-N-benzylazepane-1-carboxamide
CID 107366335
N-(2-aminoethyl)-N-benzyl-4-fluoro-2-iodobenzamide
CID 104859557
N-(3-aminopropyl)-N-benzyl-1-methylpyrazole-3-carboxamide
CID 107365593
N-(2-aminoethyl)-N-benzylcycloheptanecarboxamide
CID 62585571
N-(2-aminoethyl)-N-benzyl-2-fluoro-4-hydroxybenzamide
CID 107674367
(1-benzyl-5-oxopyrrolidin-3-yl) 4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyridine-2-carboxylate
CID 166277750
N-(2-aminoethyl)-N-benzyl-5-fluoro-2-methylbenzamide
CID 63047882

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-benzyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepine-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-N-benzyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepine-2-carboxamide (CID 166261394) is N-(2-aminoethyl)-N-benzyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepine-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-N-benzyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepine-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-N-benzyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepine-2-carboxamide is NCCN(Cc1ccccc1)C(=O)c1cc2n(n1)CCCCC2=O.
What is the InChIKey of N-(2-aminoethyl)-N-benzyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepine-2-carboxamide?
The InChIKey is DXOPLPXXTOQGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c19-9-11-21(13-14-6-2-1-3-7-14)18(24)15-12-16-17(23)8-4-5-10-22(16)20-15/h1-3,6-7,12H,4-5,8-11,13,19H2.
What are the key properties of N-(2-aminoethyl)-N-benzyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepine-2-carboxamide?
N-(2-aminoethyl)-N-benzyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepine-2-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-benzyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepine-2-carboxamide is sourced from PubChem (CID 166261394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).