N-[2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]ethyl]acetamide

C16H19N5O6 — CID 108890314

IUPACN-[2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]ethyl]acetamide
SMILESCC(=O)NCCNC(=O)NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C16H19N5O6/c1-10(22)17-6-7-19-16(25)18-5-2-8-20-14(23)12-4-3-11(21(26)27)9-13(12)15(20)24/h3-4,9H,2,5-8H2,1H3,(H,17,22)(H2,18,19,25)
InChIKeyGNMAWLJBQHUMMQ-UHFFFAOYSA-N
MW377.36 g/mol
LogP0.02
Rot. Bonds8

About N-[2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]ethyl]acetamide

N-[2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]ethyl]acetamide (PubChem CID 108890314) has the molecular formula C16H19N5O6 and a molecular weight of 377.36 g/mol. Its IUPAC name is N-[2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]ethyl]acetamide
PubChem CID108890314
Molecular FormulaC16H19N5O6
Molecular Weight377.36 g/mol
Exact Mass377.13
IUPAC NameN-[2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]ethyl]acetamide
SMILESCC(=O)NCCNC(=O)NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C16H19N5O6/c1-10(22)17-6-7-19-16(25)18-5-2-8-20-14(23)12-4-3-11(21(26)27)9-13(12)15(20)24/h3-4,9H,2,5-8H2,1H3,(H,17,22)(H2,18,19,25)
InChIKeyGNMAWLJBQHUMMQ-UHFFFAOYSA-N
XLogP0.02
TPSA150.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 50.02
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-(2-hydroxypropyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890207
1-tert-butyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890112
1-(4-acetylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890162
1-butan-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890103
1-(2,2-diethoxyethyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890412
1-[(2-methylphenyl)methyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890382
1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(pyridin-4-ylmethyl)urea
CID 108890185
1-[2-(4-fluorophenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890330
1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea
CID 108890183
1-(2-methylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890068
1-(3,5-dichlorophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890309
1-(2,6-difluorophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890215

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]ethyl]acetamide?
The IUPAC name of N-[2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]ethyl]acetamide (CID 108890314) is N-[2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]ethyl]acetamide is CC(=O)NCCNC(=O)NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of N-[2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]ethyl]acetamide?
The InChIKey is GNMAWLJBQHUMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O6/c1-10(22)17-6-7-19-16(25)18-5-2-8-20-14(23)12-4-3-11(21(26)27)9-13(12)15(20)24/h3-4,9H,2,5-8H2,1H3,(H,17,22)(H2,18,19,25).
What are the key properties of N-[2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]ethyl]acetamide?
N-[2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]ethyl]acetamide has a molecular weight of 377.36 g/mol, XLogP of 0.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]ethyl]acetamide is sourced from PubChem (CID 108890314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).