4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide

C26H26ClN3O5 — CID 1408081

IUPAC4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1ccc(CNC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C26H26ClN3O5/c27-22-23(26(33)30(25(22)32)19-4-2-1-3-5-19)28-15-16-6-8-17(9-7-16)24(31)29-18-10-11-20-21(14-18)35-13-12-34-20/h6-11,14,19,28H,1-5,12-13,15H2,(H,29,31)
InChIKeyQIJWFUUMDRVWNI-UHFFFAOYSA-N
MW495.96 g/mol
LogP3.95
Rot. Bonds6

About 4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide

4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide (PubChem CID 1408081) has the molecular formula C26H26ClN3O5 and a molecular weight of 495.96 g/mol. Its IUPAC name is 4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide.

Molecular Properties

Compound Name4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
PubChem CID1408081
Molecular FormulaC26H26ClN3O5
Molecular Weight495.96 g/mol
Exact Mass495.16
IUPAC Name4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1ccc(CNC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C26H26ClN3O5/c27-22-23(26(33)30(25(22)32)19-4-2-1-3-5-19)28-15-16-6-8-17(9-7-16)24(31)29-18-10-11-20-21(14-18)35-13-12-34-20/h6-11,14,19,28H,1-5,12-13,15H2,(H,29,31)
InChIKeyQIJWFUUMDRVWNI-UHFFFAOYSA-N
XLogP3.95
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.96
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamidophenyl)-4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzamide
CID 1408084
4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-(4-methylphenyl)benzamide
CID 1408042
ethyl 4-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoate
CID 1408062
2-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoic acid
CID 1408080
1-N-cycloheptyl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,4-dicarboxamide
CID 109048581
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 92683111
5-[(4-chlorophenyl)methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 109234149
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(methylsulfanylmethyl)benzamide
CID 18108018
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,4-dicarboxamide
CID 109047812
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 1188835
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 732526
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256322

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The IUPAC name of 4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide (CID 1408081) is 4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide.
What is the SMILES notation for 4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The canonical SMILES for 4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide is O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CNC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)cc1.
What is the InChIKey of 4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The InChIKey is QIJWFUUMDRVWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O5/c27-22-23(26(33)30(25(22)32)19-4-2-1-3-5-19)28-15-16-6-8-17(9-7-16)24(31)29-18-10-11-20-21(14-18)35-13-12-34-20/h6-11,14,19,28H,1-5,12-13,15H2,(H,29,31).
What are the key properties of 4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide has a molecular weight of 495.96 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide is sourced from PubChem (CID 1408081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).