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

C17H19ClN4O6 — CID 108574091

IUPACN-[2-(3-chloropropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
SMILESO=C(CCCl)NCCNC(=O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C17H19ClN4O6/c18-6-5-15(24)20-8-7-19-14(23)2-1-9-21-16(25)12-4-3-11(22(27)28)10-13(12)17(21)26/h3-4,10H,1-2,5-9H2,(H,19,23)(H,20,24)
InChIKeyQKTATZMMJSJZSM-UHFFFAOYSA-N
MW410.81 g/mol
LogP0.83
Rot. Bonds10

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

N-[2-(3-chloropropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 108574091) has the molecular formula C17H19ClN4O6 and a molecular weight of 410.81 g/mol. Its IUPAC name is N-[2-(3-chloropropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-[2-(3-chloropropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
PubChem CID108574091
Molecular FormulaC17H19ClN4O6
Molecular Weight410.81 g/mol
Exact Mass410.10
IUPAC NameN-[2-(3-chloropropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
SMILESO=C(CCCl)NCCNC(=O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C17H19ClN4O6/c18-6-5-15(24)20-8-7-19-14(23)2-1-9-21-16(25)12-4-3-11(22(27)28)10-13(12)17(21)26/h3-4,10H,1-2,5-9H2,(H,19,23)(H,20,24)
InChIKeyQKTATZMMJSJZSM-UHFFFAOYSA-N
XLogP0.83
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.81
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methylpropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 108542732
3,3-dimethyl-N-[2-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]butanamide
CID 108574092
N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3318291
2-[4-[4-(3-chloropropanoyl)piperazin-1-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione
CID 108569655
3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzoic acid
CID 108745385
N-[2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]ethyl]acetamide
CID 108890314
sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940938
6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 3089465
potassium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940918
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
CID 108542705
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
tert-butyl N-[2-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-2-oxoethyl]carbamate
CID 108916985

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloropropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-[2-(3-chloropropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide (CID 108574091) is N-[2-(3-chloropropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-[2-(3-chloropropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-[2-(3-chloropropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide is O=C(CCCl)NCCNC(=O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of N-[2-(3-chloropropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is QKTATZMMJSJZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O6/c18-6-5-15(24)20-8-7-19-14(23)2-1-9-21-16(25)12-4-3-11(22(27)28)10-13(12)17(21)26/h3-4,10H,1-2,5-9H2,(H,19,23)(H,20,24).
What are the key properties of N-[2-(3-chloropropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide?
N-[2-(3-chloropropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 410.81 g/mol, XLogP of 0.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloropropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 108574091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).