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

C25H23N3O3 — CID 108889375

IUPAC1-benzhydryl-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
SMILESO=C(NCCCN1C(=O)c2ccccc2C1=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23N3O3/c29-23-20-14-7-8-15-21(20)24(30)28(23)17-9-16-26-25(31)27-22(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-8,10-15,22H,9,16-17H2,(H2,26,27,31)
InChIKeyILJWCYLNQPNHBE-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.76
Rot. Bonds7

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

1-benzhydryl-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea (PubChem CID 108889375) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 1-benzhydryl-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
PubChem CID108889375
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name1-benzhydryl-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
SMILESO=C(NCCCN1C(=O)c2ccccc2C1=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23N3O3/c29-23-20-14-7-8-15-21(20)24(30)28(23)17-9-16-26-25(31)27-22(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-8,10-15,22H,9,16-17H2,(H2,26,27,31)
InChIKeyILJWCYLNQPNHBE-UHFFFAOYSA-N
XLogP3.76
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzhydryl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874846
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(1-phenylethyl)urea
CID 108889374
N-(benzhydrylcarbamoyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 23993693
6-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoylamino]hexanoic acid
CID 108889388
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-methoxyethyl)urea
CID 108889356
1-[(2-chlorophenyl)methyl]-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889363
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889393
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea
CID 108889439
1-benzhydryl-3-octadecylurea
CID 142646590
3-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
CID 8797996
3-(1,3-dioxoisoindol-2-yl)-N-[(R)-(4-methylphenyl)-phenylmethyl]propanamide
CID 8797989
1-(2,3-dichlorophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889334

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea?
The IUPAC name of 1-benzhydryl-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea (CID 108889375) is 1-benzhydryl-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea.
What is the SMILES notation for 1-benzhydryl-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea?
The canonical SMILES for 1-benzhydryl-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea is O=C(NCCCN1C(=O)c2ccccc2C1=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea?
The InChIKey is ILJWCYLNQPNHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c29-23-20-14-7-8-15-21(20)24(30)28(23)17-9-16-26-25(31)27-22(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-8,10-15,22H,9,16-17H2,(H2,26,27,31).
What are the key properties of 1-benzhydryl-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea?
1-benzhydryl-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea has a molecular weight of 413.48 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea is sourced from PubChem (CID 108889375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).