N-[[2-[2-[[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide

C27H25N3O3 — CID 166421860

IUPACN-[[2-[2-[[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccccc1CC(=O)NC(Cc1ccccc1)c1nc2ccccc2o1
InChIInChI=1S/C27H25N3O3/c1-2-25(31)28-18-21-13-7-6-12-20(21)17-26(32)29-23(16-19-10-4-3-5-11-19)27-30-22-14-8-9-15-24(22)33-27/h2-15,23H,1,16-18H2,(H,28,31)(H,29,32)
InChIKeyKFOYPCUAWXNICS-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.27
Rot. Bonds9

About N-[[2-[2-[[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide

N-[[2-[2-[[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide (PubChem CID 166421860) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[[2-[2-[[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2-[2-[[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide
PubChem CID166421860
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC NameN-[[2-[2-[[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccccc1CC(=O)NC(Cc1ccccc1)c1nc2ccccc2o1
InChIInChI=1S/C27H25N3O3/c1-2-25(31)28-18-21-13-7-6-12-20(21)17-26(32)29-23(16-19-10-4-3-5-11-19)27-30-22-14-8-9-15-24(22)33-27/h2-15,23H,1,16-18H2,(H,28,31)(H,29,32)
InChIKeyKFOYPCUAWXNICS-UHFFFAOYSA-N
XLogP4.27
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-[[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[2-[2-[[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide (CID 166421860) is N-[[2-[2-[[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[2-[2-[[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[2-[2-[[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccccc1CC(=O)NC(Cc1ccccc1)c1nc2ccccc2o1.
What is the InChIKey of N-[[2-[2-[[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide?
The InChIKey is KFOYPCUAWXNICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-2-25(31)28-18-21-13-7-6-12-20(21)17-26(32)29-23(16-19-10-4-3-5-11-19)27-30-22-14-8-9-15-24(22)33-27/h2-15,23H,1,16-18H2,(H,28,31)(H,29,32).
What are the key properties of N-[[2-[2-[[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide?
N-[[2-[2-[[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide has a molecular weight of 439.52 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-[[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 166421860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).