N-[2-(tert-butylamino)-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide

C16H22N2O2 — CID 47117254

IUPACN-[2-(tert-butylamino)-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NCC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C16H22N2O2/c1-12-5-7-13(8-6-12)9-10-14(19)17-11-15(20)18-16(2,3)4/h5-10H,11H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyBMWQAIGQGPKKEL-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.04
Rot. Bonds4

About N-[2-(tert-butylamino)-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide

N-[2-(tert-butylamino)-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 47117254) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID47117254
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC NameN-[2-(tert-butylamino)-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NCC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C16H22N2O2/c1-12-5-7-13(8-6-12)9-10-14(19)17-11-15(20)18-16(2,3)4/h5-10H,11H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyBMWQAIGQGPKKEL-UHFFFAOYSA-N
XLogP2.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-[[2-(tert-butylamino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 35714063
(E)-3-(4-methylphenyl)-N-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 2180886
tert-butyl N-[2-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethylamino]-2-oxoethyl]carbamate
CID 108916281
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 51222198
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 8547339
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 26456915
(E)-N-[2-(4-methylanilino)-2-oxoethyl]-3-phenylprop-2-enamide
CID 9411615
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide
CID 40658895
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 8547505
N-tert-butyl-2-[(4-methylphenyl)carbamoylamino]acetamide
CID 17432752
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 26457029
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 51222176

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide (CID 47117254) is N-[2-(tert-butylamino)-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(C=CC(=O)NCC(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is BMWQAIGQGPKKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12-5-7-13(8-6-12)9-10-14(19)17-11-15(20)18-16(2,3)4/h5-10H,11H2,1-4H3,(H,17,19)(H,18,20).
What are the key properties of N-[2-(tert-butylamino)-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide?
N-[2-(tert-butylamino)-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 274.36 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 47117254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).