N-[1-(2-ethylbutanoyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide

C21H31N3O3 — CID 138050963

IUPACN-[1-(2-ethylbutanoyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide
SMILESCCC(CC)C(=O)N1CCC(NC(=O)c2ccc3c(c2)OCCNC3)CC1
InChIInChI=1S/C21H31N3O3/c1-3-15(4-2)21(26)24-10-7-18(8-11-24)23-20(25)16-5-6-17-14-22-9-12-27-19(17)13-16/h5-6,13,15,18,22H,3-4,7-12,14H2,1-2H3,(H,23,25)
InChIKeyJHZGRJYFEGFFKD-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.33
Rot. Bonds5

About N-[1-(2-ethylbutanoyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide

N-[1-(2-ethylbutanoyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide (PubChem CID 138050963) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-[1-(2-ethylbutanoyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound NameN-[1-(2-ethylbutanoyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide
PubChem CID138050963
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC NameN-[1-(2-ethylbutanoyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide
SMILESCCC(CC)C(=O)N1CCC(NC(=O)c2ccc3c(c2)OCCNC3)CC1
InChIInChI=1S/C21H31N3O3/c1-3-15(4-2)21(26)24-10-7-18(8-11-24)23-20(25)16-5-6-17-14-22-9-12-27-19(17)13-16/h5-6,13,15,18,22H,3-4,7-12,14H2,1-2H3,(H,23,25)
InChIKeyJHZGRJYFEGFFKD-UHFFFAOYSA-N
XLogP2.33
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[1-(2-ethylbutanoyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(aminomethyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]benzamide
CID 119289463
2-tert-butyl-N-[1-(2-ethylbutanoyl)piperidin-4-yl]-1,3-dioxoisoindole-5-carboxamide
CID 108551790
4-chloro-3-(diethylsulfamoyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]benzamide
CID 55950765
N-(1-ethylpiperidin-4-yl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998614
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]propanamide
CID 86945191
3-(tert-butylsulfamoyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-methoxybenzamide
CID 55949490
4-fluoro-N-[1-(2-methylbutanoyl)piperidin-4-yl]benzamide
CID 46592883
2,5-dichloro-N-[1-(2-ethylbutanoyl)piperidin-4-yl]benzamide
CID 108554619
N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-ethylbutanamide
CID 110821563
N-hydroxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-9-carboxamide
CID 122439175
5-bromo-N-[1-(2-ethylbutanoyl)piperidin-4-yl]thiophene-2-carboxamide
CID 87047357
6-[[1-(2-ethylbutanoyl)piperidin-4-yl]carbamoyl]pyridine-2-carboxylic acid
CID 119180912

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-ethylbutanoyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of N-[1-(2-ethylbutanoyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide (CID 138050963) is N-[1-(2-ethylbutanoyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for N-[1-(2-ethylbutanoyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for N-[1-(2-ethylbutanoyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide is CCC(CC)C(=O)N1CCC(NC(=O)c2ccc3c(c2)OCCNC3)CC1.
What is the InChIKey of N-[1-(2-ethylbutanoyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide?
The InChIKey is JHZGRJYFEGFFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-3-15(4-2)21(26)24-10-7-18(8-11-24)23-20(25)16-5-6-17-14-22-9-12-27-19(17)13-16/h5-6,13,15,18,22H,3-4,7-12,14H2,1-2H3,(H,23,25).
What are the key properties of N-[1-(2-ethylbutanoyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide?
N-[1-(2-ethylbutanoyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-ethylbutanoyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 138050963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).