N-cyclohexyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide

C19H25NO4 — CID 18108649

IUPACN-cyclohexyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCCO2)NC1CCCCC1
InChIInChI=1S/C19H25NO4/c21-16(8-10-19(22)20-15-5-2-1-3-6-15)14-7-9-17-18(13-14)24-12-4-11-23-17/h7,9,13,15H,1-6,8,10-12H2,(H,20,22)
InChIKeyZTBCDEGODQZMFW-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.26
Rot. Bonds5

About N-cyclohexyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide

N-cyclohexyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide (PubChem CID 18108649) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is N-cyclohexyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-cyclohexyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide
PubChem CID18108649
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC NameN-cyclohexyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCCO2)NC1CCCCC1
InChIInChI=1S/C19H25NO4/c21-16(8-10-19(22)20-15-5-2-1-3-6-15)14-7-9-17-18(13-14)24-12-4-11-23-17/h7,9,13,15H,1-6,8,10-12H2,(H,20,22)
InChIKeyZTBCDEGODQZMFW-UHFFFAOYSA-N
XLogP3.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide?
The IUPAC name of N-cyclohexyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide (CID 18108649) is N-cyclohexyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide.
What is the SMILES notation for N-cyclohexyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide?
The canonical SMILES for N-cyclohexyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide is O=C(CCC(=O)c1ccc2c(c1)OCCCO2)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide?
The InChIKey is ZTBCDEGODQZMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c21-16(8-10-19(22)20-15-5-2-1-3-6-15)14-7-9-17-18(13-14)24-12-4-11-23-17/h7,9,13,15H,1-6,8,10-12H2,(H,20,22).
What are the key properties of N-cyclohexyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide?
N-cyclohexyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide has a molecular weight of 331.41 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide is sourced from PubChem (CID 18108649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).