N-butan-2-yl-2-(5-cyclohexyl-3-methyl-2,4-dioxo-1,3,5-benzotriazepin-1-yl)acetamide

C21H30N4O3 — CID 102579736

IUPACN-butan-2-yl-2-(5-cyclohexyl-3-methyl-2,4-dioxo-1,3,5-benzotriazepin-1-yl)acetamide
SMILESCCC(C)NC(=O)CN1C(=O)N(C)C(=O)N(C2CCCCC2)c2ccccc21
InChIInChI=1S/C21H30N4O3/c1-4-15(2)22-19(26)14-24-17-12-8-9-13-18(17)25(16-10-6-5-7-11-16)21(28)23(3)20(24)27/h8-9,12-13,15-16H,4-7,10-11,14H2,1-3H3,(H,22,26)
InChIKeyWQHOTRXHYRDYIS-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.73
Rot. Bonds5

About N-butan-2-yl-2-(5-cyclohexyl-3-methyl-2,4-dioxo-1,3,5-benzotriazepin-1-yl)acetamide

N-butan-2-yl-2-(5-cyclohexyl-3-methyl-2,4-dioxo-1,3,5-benzotriazepin-1-yl)acetamide (PubChem CID 102579736) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-butan-2-yl-2-(5-cyclohexyl-3-methyl-2,4-dioxo-1,3,5-benzotriazepin-1-yl)acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(5-cyclohexyl-3-methyl-2,4-dioxo-1,3,5-benzotriazepin-1-yl)acetamide
PubChem CID102579736
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC NameN-butan-2-yl-2-(5-cyclohexyl-3-methyl-2,4-dioxo-1,3,5-benzotriazepin-1-yl)acetamide
SMILESCCC(C)NC(=O)CN1C(=O)N(C)C(=O)N(C2CCCCC2)c2ccccc21
InChIInChI=1S/C21H30N4O3/c1-4-15(2)22-19(26)14-24-17-12-8-9-13-18(17)25(16-10-6-5-7-11-16)21(28)23(3)20(24)27/h8-9,12-13,15-16H,4-7,10-11,14H2,1-3H3,(H,22,26)
InChIKeyWQHOTRXHYRDYIS-UHFFFAOYSA-N
XLogP3.73
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-butan-2-yl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28522105
N-butan-2-yl-2-(2-methyl-2,3-dihydroindol-1-yl)acetamide
CID 47106290
N-[(2S)-butan-2-yl]-2-(1,2-dimethyl-3-oxopyrido[3,2-e][1,2,4]triazin-4-yl)acetamide
CID 95833611
2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-[(2R)-butan-2-yl]acetamide
CID 7819698
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 7756641
N-butan-2-yl-2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 51141133
tert-butyl N-[3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetyl]amino]phenyl]-N-methylcarbamate
CID 69442501
N-butan-2-yl-2-(4-chloro-2,3-dioxoindol-1-yl)acetamide
CID 61357562
5-cycloheptyl-1-(2-cyclopentyl-2-oxoethyl)-1,3,5-benzotriazepine-2,4-dione
CID 69445707
5-[2-(butan-2-ylamino)-2-oxoethyl]-N,N-dimethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 46353542
N-[(2S)-butan-2-yl]-2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 99860174
N-butan-2-yl-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]acetamide
CID 65471067

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(5-cyclohexyl-3-methyl-2,4-dioxo-1,3,5-benzotriazepin-1-yl)acetamide?
The IUPAC name of N-butan-2-yl-2-(5-cyclohexyl-3-methyl-2,4-dioxo-1,3,5-benzotriazepin-1-yl)acetamide (CID 102579736) is N-butan-2-yl-2-(5-cyclohexyl-3-methyl-2,4-dioxo-1,3,5-benzotriazepin-1-yl)acetamide.
What is the SMILES notation for N-butan-2-yl-2-(5-cyclohexyl-3-methyl-2,4-dioxo-1,3,5-benzotriazepin-1-yl)acetamide?
The canonical SMILES for N-butan-2-yl-2-(5-cyclohexyl-3-methyl-2,4-dioxo-1,3,5-benzotriazepin-1-yl)acetamide is CCC(C)NC(=O)CN1C(=O)N(C)C(=O)N(C2CCCCC2)c2ccccc21.
What is the InChIKey of N-butan-2-yl-2-(5-cyclohexyl-3-methyl-2,4-dioxo-1,3,5-benzotriazepin-1-yl)acetamide?
The InChIKey is WQHOTRXHYRDYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-4-15(2)22-19(26)14-24-17-12-8-9-13-18(17)25(16-10-6-5-7-11-16)21(28)23(3)20(24)27/h8-9,12-13,15-16H,4-7,10-11,14H2,1-3H3,(H,22,26).
What are the key properties of N-butan-2-yl-2-(5-cyclohexyl-3-methyl-2,4-dioxo-1,3,5-benzotriazepin-1-yl)acetamide?
N-butan-2-yl-2-(5-cyclohexyl-3-methyl-2,4-dioxo-1,3,5-benzotriazepin-1-yl)acetamide has a molecular weight of 386.50 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-(5-cyclohexyl-3-methyl-2,4-dioxo-1,3,5-benzotriazepin-1-yl)acetamide is sourced from PubChem (CID 102579736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).