(E)-N-[3-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3-(4-pentylphenyl)prop-2-enamide

C24H28N2O4 — CID 15087007

IUPAC(E)-N-[3-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3-(4-pentylphenyl)prop-2-enamide
SMILESCCCCCc1ccc(/C=C/C(=O)Nc2cccc3c2OC(CC(N)=O)CO3)cc1
InChIInChI=1S/C24H28N2O4/c1-2-3-4-6-17-9-11-18(12-10-17)13-14-23(28)26-20-7-5-8-21-24(20)30-19(16-29-21)15-22(25)27/h5,7-14,19H,2-4,6,15-16H2,1H3,(H2,25,27)(H,26,28)/b14-13+
InChIKeyPQQHWKNBLCKGTR-BUHFOSPRSA-N
MW408.50 g/mol
LogP4.09
Rot. Bonds9

About (E)-N-[3-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3-(4-pentylphenyl)prop-2-enamide

(E)-N-[3-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3-(4-pentylphenyl)prop-2-enamide (PubChem CID 15087007) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (E)-N-[3-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3-(4-pentylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3-(4-pentylphenyl)prop-2-enamide
PubChem CID15087007
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(E)-N-[3-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3-(4-pentylphenyl)prop-2-enamide
SMILESCCCCCc1ccc(/C=C/C(=O)Nc2cccc3c2OC(CC(N)=O)CO3)cc1
InChIInChI=1S/C24H28N2O4/c1-2-3-4-6-17-9-11-18(12-10-17)13-14-23(28)26-20-7-5-8-21-24(20)30-19(16-29-21)15-22(25)27/h5,7-14,19H,2-4,6,15-16H2,1H3,(H2,25,27)(H,26,28)/b14-13+
InChIKeyPQQHWKNBLCKGTR-BUHFOSPRSA-N
XLogP4.09
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-phenylpropoxy)phenyl]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 54434575
3-(4-oct-1-enoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 70290767
(E)-3-(4-oct-2-ynoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 18796307
3-(4-dec-2-enoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 54492485
(E)-3-[4-[(E)-hex-1-enoxy]phenyl]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 18795932
3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 72806568
3-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid
CID 164614216
(E)-3-[4-[(E)-but-1-enoxy]phenyl]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 18795670
4,5-difluoro-2-[3-(4-pentylphenyl)prop-2-enoylamino]benzoic acid
CID 175283842
3-(4-pent-2-ynoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 54480387
3-(4-pentylphenyl)-N-[2-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]prop-2-enamide
CID 67806254
N-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 4090425

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3-(4-pentylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3-(4-pentylphenyl)prop-2-enamide (CID 15087007) is (E)-N-[3-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3-(4-pentylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3-(4-pentylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3-(4-pentylphenyl)prop-2-enamide is CCCCCc1ccc(/C=C/C(=O)Nc2cccc3c2OC(CC(N)=O)CO3)cc1.
What is the InChIKey of (E)-N-[3-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3-(4-pentylphenyl)prop-2-enamide?
The InChIKey is PQQHWKNBLCKGTR-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-2-3-4-6-17-9-11-18(12-10-17)13-14-23(28)26-20-7-5-8-21-24(20)30-19(16-29-21)15-22(25)27/h5,7-14,19H,2-4,6,15-16H2,1H3,(H2,25,27)(H,26,28)/b14-13+.
What are the key properties of (E)-N-[3-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3-(4-pentylphenyl)prop-2-enamide?
(E)-N-[3-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3-(4-pentylphenyl)prop-2-enamide has a molecular weight of 408.50 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3-(4-pentylphenyl)prop-2-enamide is sourced from PubChem (CID 15087007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).