N-[(Z)-2-[acetyl-(2-oxo-3-phenylpropyl)amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]acetamide

C24H26N2O6 — CID 56773901

IUPACN-[(Z)-2-[acetyl-(2-oxo-3-phenylpropyl)amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]acetamide
SMILESCOc1cc(C/C(=C/NC(C)=O)N(CC(=O)Cc2ccccc2)C(C)=O)cc2c1OCO2
InChIInChI=1S/C24H26N2O6/c1-16(27)25-13-20(9-19-11-22(30-3)24-23(12-19)31-15-32-24)26(17(2)28)14-21(29)10-18-7-5-4-6-8-18/h4-8,11-13H,9-10,14-15H2,1-3H3,(H,25,27)/b20-13-
InChIKeyHATJVFBKNDNVNS-MOSHPQCFSA-N
MW438.48 g/mol
LogP2.60
Rot. Bonds9

About N-[(Z)-2-[acetyl-(2-oxo-3-phenylpropyl)amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]acetamide

N-[(Z)-2-[acetyl-(2-oxo-3-phenylpropyl)amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]acetamide (PubChem CID 56773901) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is N-[(Z)-2-[acetyl-(2-oxo-3-phenylpropyl)amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-2-[acetyl-(2-oxo-3-phenylpropyl)amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]acetamide
PubChem CID56773901
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC NameN-[(Z)-2-[acetyl-(2-oxo-3-phenylpropyl)amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]acetamide
SMILESCOc1cc(C/C(=C/NC(C)=O)N(CC(=O)Cc2ccccc2)C(C)=O)cc2c1OCO2
InChIInChI=1S/C24H26N2O6/c1-16(27)25-13-20(9-19-11-22(30-3)24-23(12-19)31-15-32-24)26(17(2)28)14-21(29)10-18-7-5-4-6-8-18/h4-8,11-13H,9-10,14-15H2,1-3H3,(H,25,27)/b20-13-
InChIKeyHATJVFBKNDNVNS-MOSHPQCFSA-N
XLogP2.60
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-[acetyl-(2-oxo-3-phenylpropyl)amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]acetamide?
The IUPAC name of N-[(Z)-2-[acetyl-(2-oxo-3-phenylpropyl)amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]acetamide (CID 56773901) is N-[(Z)-2-[acetyl-(2-oxo-3-phenylpropyl)amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]acetamide.
What is the SMILES notation for N-[(Z)-2-[acetyl-(2-oxo-3-phenylpropyl)amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]acetamide?
The canonical SMILES for N-[(Z)-2-[acetyl-(2-oxo-3-phenylpropyl)amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]acetamide is COc1cc(C/C(=C/NC(C)=O)N(CC(=O)Cc2ccccc2)C(C)=O)cc2c1OCO2.
What is the InChIKey of N-[(Z)-2-[acetyl-(2-oxo-3-phenylpropyl)amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]acetamide?
The InChIKey is HATJVFBKNDNVNS-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-16(27)25-13-20(9-19-11-22(30-3)24-23(12-19)31-15-32-24)26(17(2)28)14-21(29)10-18-7-5-4-6-8-18/h4-8,11-13H,9-10,14-15H2,1-3H3,(H,25,27)/b20-13-.
What are the key properties of N-[(Z)-2-[acetyl-(2-oxo-3-phenylpropyl)amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]acetamide?
N-[(Z)-2-[acetyl-(2-oxo-3-phenylpropyl)amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]acetamide has a molecular weight of 438.48 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-[acetyl-(2-oxo-3-phenylpropyl)amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]acetamide is sourced from PubChem (CID 56773901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).