5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-[2-(2-oxoazepan-1-yl)ethyl]benzamide

C26H29N3O5 — CID 39513518

IUPAC5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-[2-(2-oxoazepan-1-yl)ethyl]benzamide
SMILESCCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NCCN1CCCCCC1=O
InChIInChI=1S/C26H29N3O5/c1-2-34-22-12-11-18(17-29-25(32)19-8-5-6-9-20(19)26(29)33)16-21(22)24(31)27-13-15-28-14-7-3-4-10-23(28)30/h5-6,8-9,11-12,16H,2-4,7,10,13-15,17H2,1H3,(H,27,31)
InChIKeyZKYVISFAEZMQEI-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.01
Rot. Bonds8

About 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-[2-(2-oxoazepan-1-yl)ethyl]benzamide

5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-[2-(2-oxoazepan-1-yl)ethyl]benzamide (PubChem CID 39513518) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-[2-(2-oxoazepan-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-[2-(2-oxoazepan-1-yl)ethyl]benzamide
PubChem CID39513518
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-[2-(2-oxoazepan-1-yl)ethyl]benzamide
SMILESCCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NCCN1CCCCCC1=O
InChIInChI=1S/C26H29N3O5/c1-2-34-22-12-11-18(17-29-25(32)19-8-5-6-9-20(19)26(29)33)16-21(22)24(31)27-13-15-28-14-7-3-4-10-23(28)30/h5-6,8-9,11-12,16H,2-4,7,10,13-15,17H2,1H3,(H,27,31)
InChIKeyZKYVISFAEZMQEI-UHFFFAOYSA-N
XLogP3.01
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cycloheptyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzamide
CID 7927858
N-cyclooctyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzamide
CID 2533311
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-(3-methylbutyl)benzamide
CID 26253288
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 9224613
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-(2-thiophen-2-ylethyl)benzamide
CID 27770108
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-[(4-ethoxy-3-methoxyphenyl)methyl]benzamide
CID 55659737
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-[3-(1,2,4-oxadiazol-5-yl)propyl]benzamide
CID 71850059
N-cyclohexyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-methylbenzamide
CID 27670598
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzamide
CID 55341064
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-methyl-N-(4-methylphenyl)benzamide
CID 60621841
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide
CID 55722025
[2-(3-methylbutylamino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 2691586

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-[2-(2-oxoazepan-1-yl)ethyl]benzamide?
The IUPAC name of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-[2-(2-oxoazepan-1-yl)ethyl]benzamide (CID 39513518) is 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-[2-(2-oxoazepan-1-yl)ethyl]benzamide.
What is the SMILES notation for 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-[2-(2-oxoazepan-1-yl)ethyl]benzamide?
The canonical SMILES for 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-[2-(2-oxoazepan-1-yl)ethyl]benzamide is CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NCCN1CCCCCC1=O.
What is the InChIKey of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-[2-(2-oxoazepan-1-yl)ethyl]benzamide?
The InChIKey is ZKYVISFAEZMQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-2-34-22-12-11-18(17-29-25(32)19-8-5-6-9-20(19)26(29)33)16-21(22)24(31)27-13-15-28-14-7-3-4-10-23(28)30/h5-6,8-9,11-12,16H,2-4,7,10,13-15,17H2,1H3,(H,27,31).
What are the key properties of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-[2-(2-oxoazepan-1-yl)ethyl]benzamide?
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-[2-(2-oxoazepan-1-yl)ethyl]benzamide has a molecular weight of 463.53 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-[2-(2-oxoazepan-1-yl)ethyl]benzamide is sourced from PubChem (CID 39513518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).