N-[2-(benzotriazol-1-yl)ethyl]-N'-cycloheptylbutanediamide

C19H27N5O2 — CID 46982982

IUPACN-[2-(benzotriazol-1-yl)ethyl]-N'-cycloheptylbutanediamide
SMILESO=C(CCC(=O)NC1CCCCCC1)NCCn1nnc2ccccc21
InChIInChI=1S/C19H27N5O2/c25-18(11-12-19(26)21-15-7-3-1-2-4-8-15)20-13-14-24-17-10-6-5-9-16(17)22-23-24/h5-6,9-10,15H,1-4,7-8,11-14H2,(H,20,25)(H,21,26)
InChIKeyGBYIYRPMYIXIDE-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.17
Rot. Bonds7

About N-[2-(benzotriazol-1-yl)ethyl]-N'-cycloheptylbutanediamide

N-[2-(benzotriazol-1-yl)ethyl]-N'-cycloheptylbutanediamide (PubChem CID 46982982) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is N-[2-(benzotriazol-1-yl)ethyl]-N'-cycloheptylbutanediamide.

Molecular Properties

Compound NameN-[2-(benzotriazol-1-yl)ethyl]-N'-cycloheptylbutanediamide
PubChem CID46982982
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC NameN-[2-(benzotriazol-1-yl)ethyl]-N'-cycloheptylbutanediamide
SMILESO=C(CCC(=O)NC1CCCCCC1)NCCn1nnc2ccccc21
InChIInChI=1S/C19H27N5O2/c25-18(11-12-19(26)21-15-7-3-1-2-4-8-15)20-13-14-24-17-10-6-5-9-16(17)22-23-24/h5-6,9-10,15H,1-4,7-8,11-14H2,(H,20,25)(H,21,26)
InChIKeyGBYIYRPMYIXIDE-UHFFFAOYSA-N
XLogP2.17
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(benzotriazol-1-yl)ethyl]-2-(1-bicyclo[2.2.1]heptanyl)acetamide
CID 166286736
[2-(cyclopentylamino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 23908032
2-(benzotriazol-1-yl)-N-(2-piperidin-1-ylethyl)acetamide
CID 10379321
3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[3-(benzotriazol-1-yl)propyl]propanamide
CID 134127687
2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2-phenylethyl)acetamide
CID 1168165
2-(benzotriazol-1-yl)-1-cyclohexylethanone
CID 115579305
4-[2-(benzotriazol-1-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 166284785
N-[3-(cyclopentylamino)-3-oxopropyl]-4-oxo-4-phenylbutanamide
CID 26721985
2-(benzotriazol-1-yl)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8025550
3-(benzimidazol-1-yl)-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride
CID 119619800
N-cycloheptyl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077600
18-(benzotriazol-1-yl)octadecanoic acid
CID 19873915

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzotriazol-1-yl)ethyl]-N'-cycloheptylbutanediamide?
The IUPAC name of N-[2-(benzotriazol-1-yl)ethyl]-N'-cycloheptylbutanediamide (CID 46982982) is N-[2-(benzotriazol-1-yl)ethyl]-N'-cycloheptylbutanediamide.
What is the SMILES notation for N-[2-(benzotriazol-1-yl)ethyl]-N'-cycloheptylbutanediamide?
The canonical SMILES for N-[2-(benzotriazol-1-yl)ethyl]-N'-cycloheptylbutanediamide is O=C(CCC(=O)NC1CCCCCC1)NCCn1nnc2ccccc21.
What is the InChIKey of N-[2-(benzotriazol-1-yl)ethyl]-N'-cycloheptylbutanediamide?
The InChIKey is GBYIYRPMYIXIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c25-18(11-12-19(26)21-15-7-3-1-2-4-8-15)20-13-14-24-17-10-6-5-9-16(17)22-23-24/h5-6,9-10,15H,1-4,7-8,11-14H2,(H,20,25)(H,21,26).
What are the key properties of N-[2-(benzotriazol-1-yl)ethyl]-N'-cycloheptylbutanediamide?
N-[2-(benzotriazol-1-yl)ethyl]-N'-cycloheptylbutanediamide has a molecular weight of 357.46 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzotriazol-1-yl)ethyl]-N'-cycloheptylbutanediamide is sourced from PubChem (CID 46982982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).