1-[1-(4-methoxyphenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea

C21H22N4O6 — CID 108890138

IUPAC1-[1-(4-methoxyphenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
SMILESCOc1ccc(C(C)NC(=O)NCCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C21H22N4O6/c1-13(14-4-7-16(31-2)8-5-14)23-21(28)22-10-3-11-24-19(26)17-9-6-15(25(29)30)12-18(17)20(24)27/h4-9,12-13H,3,10-11H2,1-2H3,(H2,22,23,28)
InChIKeyNNABOQGOEHNJCB-UHFFFAOYSA-N
MW426.43 g/mol
LogP2.65
Rot. Bonds8

About 1-[1-(4-methoxyphenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea

1-[1-(4-methoxyphenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea (PubChem CID 108890138) has the molecular formula C21H22N4O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
PubChem CID108890138
Molecular FormulaC21H22N4O6
Molecular Weight426.43 g/mol
Exact Mass426.15
IUPAC Name1-[1-(4-methoxyphenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
SMILESCOc1ccc(C(C)NC(=O)NCCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C21H22N4O6/c1-13(14-4-7-16(31-2)8-5-14)23-21(28)22-10-3-11-24-19(26)17-9-6-15(25(29)30)12-18(17)20(24)27/h4-9,12-13H,3,10-11H2,1-2H3,(H2,22,23,28)
InChIKeyNNABOQGOEHNJCB-UHFFFAOYSA-N
XLogP2.65
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.65
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'}

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Related Compounds

1-butan-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890103
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
N-[2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]ethyl]acetamide
CID 108890314
1-(2,2-diethoxyethyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890412
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889393
1-naphthalen-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890272
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(1-phenylethyl)urea
CID 108889374
1-(2-methylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890068
1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea
CID 108890183
1-(4-acetylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890162
1-(2-butan-2-ylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890359

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
The IUPAC name of 1-[1-(4-methoxyphenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea (CID 108890138) is 1-[1-(4-methoxyphenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
The canonical SMILES for 1-[1-(4-methoxyphenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea is COc1ccc(C(C)NC(=O)NCCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
The InChIKey is NNABOQGOEHNJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6/c1-13(14-4-7-16(31-2)8-5-14)23-21(28)22-10-3-11-24-19(26)17-9-6-15(25(29)30)12-18(17)20(24)27/h4-9,12-13H,3,10-11H2,1-2H3,(H2,22,23,28).
What are the key properties of 1-[1-(4-methoxyphenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?
1-[1-(4-methoxyphenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea has a molecular weight of 426.43 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)ethyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea is sourced from PubChem (CID 108890138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).