1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea

C25H30N4O5 — CID 110200278

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea
SMILESO=C1CC(c2ccccc2)N(C(=O)CNC(=O)Nc2ccc3c(c2)OCCO3)CCCCCN1
InChIInChI=1S/C25H30N4O5/c30-23-16-20(18-7-3-1-4-8-18)29(12-6-2-5-11-26-23)24(31)17-27-25(32)28-19-9-10-21-22(15-19)34-14-13-33-21/h1,3-4,7-10,15,20H,2,5-6,11-14,16-17H2,(H,26,30)(H2,27,28,32)
InChIKeyBKWVYNGUKSDVPC-UHFFFAOYSA-N
MW466.54 g/mol
LogP2.84
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea (PubChem CID 110200278) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea
PubChem CID110200278
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea
SMILESO=C1CC(c2ccccc2)N(C(=O)CNC(=O)Nc2ccc3c(c2)OCCO3)CCCCCN1
InChIInChI=1S/C25H30N4O5/c30-23-16-20(18-7-3-1-4-8-18)29(12-6-2-5-11-26-23)24(31)17-27-25(32)28-19-9-10-21-22(15-19)34-14-13-33-21/h1,3-4,7-10,15,20H,2,5-6,11-14,16-17H2,(H,26,30)(H2,27,28,32)
InChIKeyBKWVYNGUKSDVPC-UHFFFAOYSA-N
XLogP2.84
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]-3-phenylurea
CID 110200269
N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]cyclohexanecarboxamide
CID 110200185
N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]-2-pyridin-4-ylacetamide
CID 110200231
N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 110200266
N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]furan-3-carboxamide
CID 110200186
N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]furan-2-carboxamide
CID 110202267
2-(2,5-dioxopyrrolidin-1-yl)-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]acetamide
CID 110200267
2-cyclopentyl-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]acetamide
CID 110202264
N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]-1H-indole-2-carboxamide
CID 110200196
2-(1H-indol-3-yl)-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]acetamide
CID 110200203
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenyl-1,5-diazecan-2-one
CID 110200183
6-methyl-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]pyridine-3-carboxamide
CID 110202252

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea (CID 110200278) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea is O=C1CC(c2ccccc2)N(C(=O)CNC(=O)Nc2ccc3c(c2)OCCO3)CCCCCN1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea?
The InChIKey is BKWVYNGUKSDVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5/c30-23-16-20(18-7-3-1-4-8-18)29(12-6-2-5-11-26-23)24(31)17-27-25(32)28-19-9-10-21-22(15-19)34-14-13-33-21/h1,3-4,7-10,15,20H,2,5-6,11-14,16-17H2,(H,26,30)(H2,27,28,32).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea has a molecular weight of 466.54 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea is sourced from PubChem (CID 110200278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).