N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide

C21H32N2O4 — CID 85497226

IUPACN-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCCN(CC(=O)NC(C)(C)C)C(=O)C=Cc1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C21H32N2O4/c1-8-23(14-19(24)22-21(4,5)6)20(25)12-10-16-9-11-17(27-15(2)3)18(13-16)26-7/h9-13,15H,8,14H2,1-7H3,(H,22,24)
InChIKeyDYAICMYMALJNQI-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.26
Rot. Bonds8

About N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide

N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide (PubChem CID 85497226) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
PubChem CID85497226
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC NameN-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCCN(CC(=O)NC(C)(C)C)C(=O)C=Cc1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C21H32N2O4/c1-8-23(14-19(24)22-21(4,5)6)20(25)12-10-16-9-11-17(27-15(2)3)18(13-16)26-7/h9-13,15H,8,14H2,1-7H3,(H,22,24)
InChIKeyDYAICMYMALJNQI-UHFFFAOYSA-N
XLogP3.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 26457029
(E)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 24655695
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-ethylprop-2-enamide
CID 34169888
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 9493553
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 46647935
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methylprop-2-enamide
CID 9440988
(E)-N-cyclohexyl-N-cyclopropyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 55587895
[2-(tert-butylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4253558
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methylprop-2-enamide
CID 26678350
(E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide
CID 6057475
3-(4-ethoxy-3-methoxyphenyl)-N,N-bis(2-methylpropyl)prop-2-enamide
CID 719513
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide
CID 75616904

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide (CID 85497226) is N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide is CCN(CC(=O)NC(C)(C)C)C(=O)C=Cc1ccc(OC(C)C)c(OC)c1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The InChIKey is DYAICMYMALJNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-8-23(14-19(24)22-21(4,5)6)20(25)12-10-16-9-11-17(27-15(2)3)18(13-16)26-7/h9-13,15H,8,14H2,1-7H3,(H,22,24).
What are the key properties of N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide has a molecular weight of 376.50 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide is sourced from PubChem (CID 85497226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).