N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]acetamide

C28H34N4O4 — CID 74229360

IUPACN-(2,6-diethylphenyl)-2-[4-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]acetamide
SMILESCCc1cccc(CC)c1NC(=O)CN1CCCN(C(=O)C(C)N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C28H34N4O4/c1-4-20-10-8-11-21(5-2)25(20)29-24(33)18-30-14-9-15-31(17-16-30)26(34)19(3)32-27(35)22-12-6-7-13-23(22)28(32)36/h6-8,10-13,19H,4-5,9,14-18H2,1-3H3,(H,29,33)
InChIKeyUZAMJZLYYBXYOJ-UHFFFAOYSA-N
MW490.60 g/mol
LogP2.97
Rot. Bonds7

About N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]acetamide

N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 74229360) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-2-[4-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]acetamide
PubChem CID74229360
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC NameN-(2,6-diethylphenyl)-2-[4-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]acetamide
SMILESCCc1cccc(CC)c1NC(=O)CN1CCCN(C(=O)C(C)N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C28H34N4O4/c1-4-20-10-8-11-21(5-2)25(20)29-24(33)18-30-14-9-15-31(17-16-30)26(34)19(3)32-27(35)22-12-6-7-13-23(22)28(32)36/h6-8,10-13,19H,4-5,9,14-18H2,1-3H3,(H,29,33)
InChIKeyUZAMJZLYYBXYOJ-UHFFFAOYSA-N
XLogP2.97
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 52.97
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

(2S)-N-(2,6-diethylphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 1189020
methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]acetate
CID 3729051
N-(2,6-diethylphenyl)-2-(4-formylpiperazin-1-yl)acetamide
CID 108995795
N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-1,4-diazepan-1-yl]acetamide
CID 3856684
2-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 74224973
N-[2-[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 74227154
2-[1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 108544576
2-[(2R)-1-[13-[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 7073934
N-(2-chlorophenyl)-2-[4-[2-(2,6-diethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 29161563
N-(2,6-diethylphenyl)-2-[4-(2-phenylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 3333788
N-(2,6-diethylphenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 3729037
2-[4-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]piperazin-1-yl]-N-phenylacetamide
CID 31691823

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]acetamide (CID 74229360) is N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]acetamide is CCc1cccc(CC)c1NC(=O)CN1CCCN(C(=O)C(C)N2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is UZAMJZLYYBXYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-4-20-10-8-11-21(5-2)25(20)29-24(33)18-30-14-9-15-31(17-16-30)26(34)19(3)32-27(35)22-12-6-7-13-23(22)28(32)36/h6-8,10-13,19H,4-5,9,14-18H2,1-3H3,(H,29,33).
What are the key properties of N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]acetamide?
N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 490.60 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 74229360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).