2-[4-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-1,4-diazepan-1-yl]-N-ethylacetamide

C26H30N4O5 — CID 55911936

IUPAC2-[4-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-1,4-diazepan-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCCN(C(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)CC1
InChIInChI=1S/C26H30N4O5/c1-3-27-23(31)17-28-11-6-12-29(14-13-28)24(32)21-15-18(9-10-22(21)35-2)16-30-25(33)19-7-4-5-8-20(19)26(30)34/h4-5,7-10,15H,3,6,11-14,16-17H2,1-2H3,(H,27,31)
InChIKeyUMRZDUXHRXZWOG-UHFFFAOYSA-N
MW478.55 g/mol
LogP1.78
Rot. Bonds7

About 2-[4-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-1,4-diazepan-1-yl]-N-ethylacetamide

2-[4-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-1,4-diazepan-1-yl]-N-ethylacetamide (PubChem CID 55911936) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[4-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-1,4-diazepan-1-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-1,4-diazepan-1-yl]-N-ethylacetamide
PubChem CID55911936
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name2-[4-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-1,4-diazepan-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCCN(C(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)CC1
InChIInChI=1S/C26H30N4O5/c1-3-27-23(31)17-28-11-6-12-29(14-13-28)24(32)21-15-18(9-10-22(21)35-2)16-30-25(33)19-7-4-5-8-20(19)26(30)34/h4-5,7-10,15H,3,6,11-14,16-17H2,1-2H3,(H,27,31)
InChIKeyUMRZDUXHRXZWOG-UHFFFAOYSA-N
XLogP1.78
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]piperazin-1-yl]-N-propylacetamide
CID 55372657
2-[[3-(4-cyclopentylpiperazine-1-carbonyl)-4-methoxyphenyl]methyl]isoindole-1,3-dione
CID 55584263
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 46616223
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 55672408
2-[[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-4-methoxyphenyl]methyl]isoindole-1,3-dione
CID 27660661
1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 55974724
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 9224613
N-benzyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzamide
CID 7945607
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 7916782
2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 55631626
N-cyclopentyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-methylbenzamide
CID 51268360
N-butyl-2-[4-(2,5-dimethoxybenzoyl)piperazin-1-yl]acetamide
CID 18163262

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-1,4-diazepan-1-yl]-N-ethylacetamide?
The IUPAC name of 2-[4-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-1,4-diazepan-1-yl]-N-ethylacetamide (CID 55911936) is 2-[4-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-1,4-diazepan-1-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[4-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-1,4-diazepan-1-yl]-N-ethylacetamide?
The canonical SMILES for 2-[4-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-1,4-diazepan-1-yl]-N-ethylacetamide is CCNC(=O)CN1CCCN(C(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)CC1.
What is the InChIKey of 2-[4-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-1,4-diazepan-1-yl]-N-ethylacetamide?
The InChIKey is UMRZDUXHRXZWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-3-27-23(31)17-28-11-6-12-29(14-13-28)24(32)21-15-18(9-10-22(21)35-2)16-30-25(33)19-7-4-5-8-20(19)26(30)34/h4-5,7-10,15H,3,6,11-14,16-17H2,1-2H3,(H,27,31).
What are the key properties of 2-[4-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-1,4-diazepan-1-yl]-N-ethylacetamide?
2-[4-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-1,4-diazepan-1-yl]-N-ethylacetamide has a molecular weight of 478.55 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-1,4-diazepan-1-yl]-N-ethylacetamide is sourced from PubChem (CID 55911936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).