1-benzhydryl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea

C24H21N3O3 — CID 108874846

IUPAC1-benzhydryl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
SMILESO=C(NCCN1C(=O)c2ccccc2C1=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21N3O3/c28-22-19-13-7-8-14-20(19)23(29)27(22)16-15-25-24(30)26-21(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,21H,15-16H2,(H2,25,26,30)
InChIKeyZCSNRYNZDHXNOH-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.37
Rot. Bonds6

About 1-benzhydryl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea

1-benzhydryl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea (PubChem CID 108874846) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-benzhydryl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
PubChem CID108874846
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name1-benzhydryl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
SMILESO=C(NCCN1C(=O)c2ccccc2C1=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21N3O3/c28-22-19-13-7-8-14-20(19)23(29)27(22)16-15-25-24(30)26-21(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,21H,15-16H2,(H2,25,26,30)
InChIKeyZCSNRYNZDHXNOH-UHFFFAOYSA-N
XLogP3.37
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzhydryl-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889375
N-(benzhydrylcarbamoyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 23993693
1-butan-2-yl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874830
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(1-phenylethyl)urea
CID 108889374
3-(1,3-dioxoisoindol-2-yl)-N-[(R)-(4-methylphenyl)-phenylmethyl]propanamide
CID 8797989
3-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
CID 8797996
3-(benzhydrylcarbamoylamino)propanoic acid
CID 108867375
N-(benzhydrylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 19189102
3-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)-phenylmethyl]propanamide
CID 55583655
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-piperazin-1-ylethyl)urea
CID 108874901
1-[(4-methylphenyl)-phenylmethyl]-3-propylurea
CID 133230842
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 108875100

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea?
The IUPAC name of 1-benzhydryl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea (CID 108874846) is 1-benzhydryl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea.
What is the SMILES notation for 1-benzhydryl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea?
The canonical SMILES for 1-benzhydryl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea is O=C(NCCN1C(=O)c2ccccc2C1=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea?
The InChIKey is ZCSNRYNZDHXNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c28-22-19-13-7-8-14-20(19)23(29)27(22)16-15-25-24(30)26-21(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,21H,15-16H2,(H2,25,26,30).
What are the key properties of 1-benzhydryl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea?
1-benzhydryl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea has a molecular weight of 399.45 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea is sourced from PubChem (CID 108874846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).