tert-butyl N-[5-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]carbamate

C23H28N2O5 — CID 55674213

IUPACtert-butyl N-[5-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]carbamate
SMILESCCOc1ccc(C=CC(=O)Nc2ccc(OC)c(NC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C23H28N2O5/c1-6-29-18-11-7-16(8-12-18)9-14-21(26)24-17-10-13-20(28-5)19(15-17)25-22(27)30-23(2,3)4/h7-15H,6H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyJJZLTEWWSZJDBT-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.09
Rot. Bonds7

About tert-butyl N-[5-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]carbamate

tert-butyl N-[5-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]carbamate (PubChem CID 55674213) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is tert-butyl N-[5-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]carbamate
PubChem CID55674213
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Nametert-butyl N-[5-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]carbamate
SMILESCCOc1ccc(C=CC(=O)Nc2ccc(OC)c(NC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C23H28N2O5/c1-6-29-18-11-7-16(8-12-18)9-14-21(26)24-17-10-13-20(28-5)19(15-17)25-22(27)30-23(2,3)4/h7-15H,6H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyJJZLTEWWSZJDBT-UHFFFAOYSA-N
XLogP5.09
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 5102222
(E)-3-(4-ethoxyphenyl)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enamide
CID 32519046
(E)-N-(4-ethoxy-3-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 9102469
N-(2,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 680257
(E)-3-(4-ethoxyphenyl)-N-[4-(2-methoxyethoxy)phenyl]prop-2-enamide
CID 17227131
(E)-N-(3-ethoxyphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227150
(E)-N-[3-[(2-aminoacetyl)amino]-4-methoxyphenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 39185996
N-[4-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2,5-dimethoxyphenyl]benzamide
CID 4642812
N-(4-chlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 886082
(E)-N-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 805674
(E)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692423
tert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate
CID 107239632

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[5-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]carbamate (CID 55674213) is tert-butyl N-[5-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]carbamate is CCOc1ccc(C=CC(=O)Nc2ccc(OC)c(NC(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of tert-butyl N-[5-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]carbamate?
The InChIKey is JJZLTEWWSZJDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-6-29-18-11-7-16(8-12-18)9-14-21(26)24-17-10-13-20(28-5)19(15-17)25-22(27)30-23(2,3)4/h7-15H,6H2,1-5H3,(H,24,26)(H,25,27).
What are the key properties of tert-butyl N-[5-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]carbamate?
tert-butyl N-[5-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]carbamate has a molecular weight of 412.49 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]carbamate is sourced from PubChem (CID 55674213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).