acetic acid;1-[[(1R,2R,3R,4R)-3-benzyl-7-oxabicyclo[2.2.1]heptan-2-yl]methylideneamino]-3-phenylurea

C23H27N3O4 — CID 70370182

IUPACacetic acid;1-[[(1R,2R,3R,4R)-3-benzyl-7-oxabicyclo[2.2.1]heptan-2-yl]methylideneamino]-3-phenylurea
SMILESCC(=O)O.O=C(NN=C[C@H]1[C@@H](Cc2ccccc2)[C@H]2CC[C@H]1O2)Nc1ccccc1
InChIInChI=1S/C21H23N3O2.C2H4O2/c25-21(23-16-9-5-2-6-10-16)24-22-14-18-17(19-11-12-20(18)26-19)13-15-7-3-1-4-8-15;1-2(3)4/h1-10,14,17-20H,11-13H2,(H2,23,24,25);1H3,(H,3,4)/t17-,18+,19-,20-;/m1./s1
InChIKeyXLSBAFLCUZXFPD-BOJUQBCTSA-N
MW409.49 g/mol
LogP3.92
Rot. Bonds5

About acetic acid;1-[[(1R,2R,3R,4R)-3-benzyl-7-oxabicyclo[2.2.1]heptan-2-yl]methylideneamino]-3-phenylurea

acetic acid;1-[[(1R,2R,3R,4R)-3-benzyl-7-oxabicyclo[2.2.1]heptan-2-yl]methylideneamino]-3-phenylurea (PubChem CID 70370182) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is acetic acid;1-[[(1R,2R,3R,4R)-3-benzyl-7-oxabicyclo[2.2.1]heptan-2-yl]methylideneamino]-3-phenylurea.

Molecular Properties

Compound Nameacetic acid;1-[[(1R,2R,3R,4R)-3-benzyl-7-oxabicyclo[2.2.1]heptan-2-yl]methylideneamino]-3-phenylurea
PubChem CID70370182
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Nameacetic acid;1-[[(1R,2R,3R,4R)-3-benzyl-7-oxabicyclo[2.2.1]heptan-2-yl]methylideneamino]-3-phenylurea
SMILESCC(=O)O.O=C(NN=C[C@H]1[C@@H](Cc2ccccc2)[C@H]2CC[C@H]1O2)Nc1ccccc1
InChIInChI=1S/C21H23N3O2.C2H4O2/c25-21(23-16-9-5-2-6-10-16)24-22-14-18-17(19-11-12-20(18)26-19)13-15-7-3-1-4-8-15;1-2(3)4/h1-10,14,17-20H,11-13H2,(H2,23,24,25);1H3,(H,3,4)/t17-,18+,19-,20-;/m1./s1
InChIKeyXLSBAFLCUZXFPD-BOJUQBCTSA-N
XLogP3.92
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[[(1R,2R,3R,4R)-3-benzyl-7-oxabicyclo[2.2.1]heptan-2-yl]methylideneamino]-3-phenylurea?
The IUPAC name of acetic acid;1-[[(1R,2R,3R,4R)-3-benzyl-7-oxabicyclo[2.2.1]heptan-2-yl]methylideneamino]-3-phenylurea (CID 70370182) is acetic acid;1-[[(1R,2R,3R,4R)-3-benzyl-7-oxabicyclo[2.2.1]heptan-2-yl]methylideneamino]-3-phenylurea.
What is the SMILES notation for acetic acid;1-[[(1R,2R,3R,4R)-3-benzyl-7-oxabicyclo[2.2.1]heptan-2-yl]methylideneamino]-3-phenylurea?
The canonical SMILES for acetic acid;1-[[(1R,2R,3R,4R)-3-benzyl-7-oxabicyclo[2.2.1]heptan-2-yl]methylideneamino]-3-phenylurea is CC(=O)O.O=C(NN=C[C@H]1[C@@H](Cc2ccccc2)[C@H]2CC[C@H]1O2)Nc1ccccc1.
What is the InChIKey of acetic acid;1-[[(1R,2R,3R,4R)-3-benzyl-7-oxabicyclo[2.2.1]heptan-2-yl]methylideneamino]-3-phenylurea?
The InChIKey is XLSBAFLCUZXFPD-BOJUQBCTSA-N. The full InChI is InChI=1S/C21H23N3O2.C2H4O2/c25-21(23-16-9-5-2-6-10-16)24-22-14-18-17(19-11-12-20(18)26-19)13-15-7-3-1-4-8-15;1-2(3)4/h1-10,14,17-20H,11-13H2,(H2,23,24,25);1H3,(H,3,4)/t17-,18+,19-,20-;/m1./s1.
What are the key properties of acetic acid;1-[[(1R,2R,3R,4R)-3-benzyl-7-oxabicyclo[2.2.1]heptan-2-yl]methylideneamino]-3-phenylurea?
acetic acid;1-[[(1R,2R,3R,4R)-3-benzyl-7-oxabicyclo[2.2.1]heptan-2-yl]methylideneamino]-3-phenylurea has a molecular weight of 409.49 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[[(1R,2R,3R,4R)-3-benzyl-7-oxabicyclo[2.2.1]heptan-2-yl]methylideneamino]-3-phenylurea is sourced from PubChem (CID 70370182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).