1-benzyl-3-[2-[cyano-(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]urea

C27H24N4O5 — CID 67417839

IUPAC1-benzyl-3-[2-[cyano-(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]urea
SMILESCCOc1cc(C(C#N)N2C(=O)c3cccc(NC(=O)NCc4ccccc4)c3C2=O)ccc1OC
InChIInChI=1S/C27H24N4O5/c1-3-36-23-14-18(12-13-22(23)35-2)21(15-28)31-25(32)19-10-7-11-20(24(19)26(31)33)30-27(34)29-16-17-8-5-4-6-9-17/h4-14,21H,3,16H2,1-2H3,(H2,29,30,34)
InChIKeyKJZREXLQIPCUEP-UHFFFAOYSA-N
MW484.51 g/mol
LogP4.28
Rot. Bonds8

About 1-benzyl-3-[2-[cyano-(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]urea

1-benzyl-3-[2-[cyano-(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]urea (PubChem CID 67417839) has the molecular formula C27H24N4O5 and a molecular weight of 484.51 g/mol. Its IUPAC name is 1-benzyl-3-[2-[cyano-(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[2-[cyano-(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]urea
PubChem CID67417839
Molecular FormulaC27H24N4O5
Molecular Weight484.51 g/mol
Exact Mass484.17
IUPAC Name1-benzyl-3-[2-[cyano-(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]urea
SMILESCCOc1cc(C(C#N)N2C(=O)c3cccc(NC(=O)NCc4ccccc4)c3C2=O)ccc1OC
InChIInChI=1S/C27H24N4O5/c1-3-36-23-14-18(12-13-22(23)35-2)21(15-28)31-25(32)19-10-7-11-20(24(19)26(31)33)30-27(34)29-16-17-8-5-4-6-9-17/h4-14,21H,3,16H2,1-2H3,(H2,29,30,34)
InChIKeyKJZREXLQIPCUEP-UHFFFAOYSA-N
XLogP4.28
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[cyano-(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 67417651
1-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-3-(2-methoxyethyl)urea
CID 57406307
methyl 3-[1,3-dioxo-4-[(2-phenylmethoxyacetyl)amino]isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 153353205
ethyl 3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 151537307
ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 153353207
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758319
[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] benzoate
CID 86594103
[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate
CID 86594096
N-[1,3-dioxo-2-[(1S)-1,2,2-trideuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindol-4-yl]acetamide
CID 90049010
2-chloro-N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 66718506
methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanoate
CID 151632184
2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758373

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-[cyano-(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]urea?
The IUPAC name of 1-benzyl-3-[2-[cyano-(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]urea (CID 67417839) is 1-benzyl-3-[2-[cyano-(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]urea.
What is the SMILES notation for 1-benzyl-3-[2-[cyano-(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]urea?
The canonical SMILES for 1-benzyl-3-[2-[cyano-(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]urea is CCOc1cc(C(C#N)N2C(=O)c3cccc(NC(=O)NCc4ccccc4)c3C2=O)ccc1OC.
What is the InChIKey of 1-benzyl-3-[2-[cyano-(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]urea?
The InChIKey is KJZREXLQIPCUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O5/c1-3-36-23-14-18(12-13-22(23)35-2)21(15-28)31-25(32)19-10-7-11-20(24(19)26(31)33)30-27(34)29-16-17-8-5-4-6-9-17/h4-14,21H,3,16H2,1-2H3,(H2,29,30,34).
What are the key properties of 1-benzyl-3-[2-[cyano-(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]urea?
1-benzyl-3-[2-[cyano-(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]urea has a molecular weight of 484.51 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-[cyano-(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]urea is sourced from PubChem (CID 67417839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).