3,3-dimethyl-N-[2-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]butanamide

C20H26N4O6 — CID 108574092

IUPAC3,3-dimethyl-N-[2-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]butanamide
SMILESCC(C)(C)CC(=O)NCCNC(=O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C20H26N4O6/c1-20(2,3)12-17(26)22-9-8-21-16(25)5-4-10-23-18(27)14-7-6-13(24(29)30)11-15(14)19(23)28/h6-7,11H,4-5,8-10,12H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyMOWYHQLWOFGIHU-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.64
Rot. Bonds9

About 3,3-dimethyl-N-[2-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]butanamide

3,3-dimethyl-N-[2-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]butanamide (PubChem CID 108574092) has the molecular formula C20H26N4O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3,3-dimethyl-N-[2-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[2-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]butanamide
PubChem CID108574092
Molecular FormulaC20H26N4O6
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC Name3,3-dimethyl-N-[2-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]butanamide
SMILESCC(C)(C)CC(=O)NCCNC(=O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C20H26N4O6/c1-20(2,3)12-17(26)22-9-8-21-16(25)5-4-10-23-18(27)14-7-6-13(24(29)30)11-15(14)19(23)28/h6-7,11H,4-5,8-10,12H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyMOWYHQLWOFGIHU-UHFFFAOYSA-N
XLogP1.64
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-N-[2-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2-methylpropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 108542732
N-[2-(3-chloropropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 108574091
N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3318291
N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-3,3-dimethylbutanamide
CID 108574012
1-tert-butyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890112
tert-butyl N-[2-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-2-oxoethyl]carbamate
CID 108916985
N-[2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]ethyl]acetamide
CID 108890314
3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzoic acid
CID 108745385
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
CID 108542705
1-(2-hydroxypropyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890207
potassium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940918
6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 3089465

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[2-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[2-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]butanamide (CID 108574092) is 3,3-dimethyl-N-[2-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[2-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[2-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]butanamide is CC(C)(C)CC(=O)NCCNC(=O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of 3,3-dimethyl-N-[2-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]butanamide?
The InChIKey is MOWYHQLWOFGIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O6/c1-20(2,3)12-17(26)22-9-8-21-16(25)5-4-10-23-18(27)14-7-6-13(24(29)30)11-15(14)19(23)28/h6-7,11H,4-5,8-10,12H2,1-3H3,(H,21,25)(H,22,26).
What are the key properties of 3,3-dimethyl-N-[2-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]butanamide?
3,3-dimethyl-N-[2-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]butanamide has a molecular weight of 418.45 g/mol, XLogP of 1.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[2-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]butanamide is sourced from PubChem (CID 108574092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).