4-(2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide

C21H27N3O3 — CID 23327980

IUPAC4-(2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N/NC(=O)CCCn1c(=O)oc3ccccc31)C2
InChIInChI=1S/C21H27N3O3/c1-20(2)14-10-11-21(20,3)17(13-14)22-23-18(25)9-6-12-24-15-7-4-5-8-16(15)27-19(24)26/h4-5,7-8,14H,6,9-13H2,1-3H3,(H,23,25)/b22-17+/t14-,21-/m1/s1
InChIKeyUTNDXBAKUHTNAG-WZLBSSIKSA-N
MW369.47 g/mol
LogP3.69
Rot. Bonds5

About 4-(2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide

4-(2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide (PubChem CID 23327980) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-(2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide.

Molecular Properties

Compound Name4-(2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide
PubChem CID23327980
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name4-(2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N/NC(=O)CCCn1c(=O)oc3ccccc31)C2
InChIInChI=1S/C21H27N3O3/c1-20(2)14-10-11-21(20,3)17(13-14)22-23-18(25)9-6-12-24-15-7-4-5-8-16(15)27-19(24)26/h4-5,7-8,14H,6,9-13H2,1-3H3,(H,23,25)/b22-17+/t14-,21-/m1/s1
InChIKeyUTNDXBAKUHTNAG-WZLBSSIKSA-N
XLogP3.69
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

4-(2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide
CID 9371311
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide
CID 23328143
4-(1,3-dioxoisoindol-2-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide
CID 23327909
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
CID 20970243
3-(3-methyl-4-oxoquinazolin-2-yl)-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide
CID 9087338
2-methyl-N-[3-oxo-3-[(2Z)-2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]propyl]benzamide
CID 9087348
2-oxo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]chromene-3-carboxamide
CID 23327882
2-(1-oxophthalazin-2-yl)-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
CID 102604000
4-(2-oxo-1,3-benzoxazol-3-yl)-N-(1-propan-2-ylpiperidin-4-yl)butanamide
CID 24542983
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
CID 75616266
N-[(1R)-1-(1-adamantyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 7689141
3-(4-methylphenyl)sulfonyl-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide
CID 9371083

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide?
The IUPAC name of 4-(2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide (CID 23327980) is 4-(2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide.
What is the SMILES notation for 4-(2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide?
The canonical SMILES for 4-(2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide is CC1(C)[C@@H]2CC[C@]1(C)/C(=N/NC(=O)CCCn1c(=O)oc3ccccc31)C2.
What is the InChIKey of 4-(2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide?
The InChIKey is UTNDXBAKUHTNAG-WZLBSSIKSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-20(2)14-10-11-21(20,3)17(13-14)22-23-18(25)9-6-12-24-15-7-4-5-8-16(15)27-19(24)26/h4-5,7-8,14H,6,9-13H2,1-3H3,(H,23,25)/b22-17+/t14-,21-/m1/s1.
What are the key properties of 4-(2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide?
4-(2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide has a molecular weight of 369.47 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide is sourced from PubChem (CID 23327980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).