N-[3-[2-[[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide

C21H30N2O3 — CID 166421664

IUPACN-[3-[2-[[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CC(=O)NC2CC(OCC(C)C)C2(C)C)c1
InChIInChI=1S/C21H30N2O3/c1-6-19(24)22-16-9-7-8-15(10-16)11-20(25)23-17-12-18(21(17,4)5)26-13-14(2)3/h6-10,14,17-18H,1,11-13H2,2-5H3,(H,22,24)(H,23,25)
InChIKeyLSJDEGPWXHQBPC-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.31
Rot. Bonds8

About N-[3-[2-[[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide

N-[3-[2-[[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 166421664) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is N-[3-[2-[[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide
PubChem CID166421664
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC NameN-[3-[2-[[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CC(=O)NC2CC(OCC(C)C)C2(C)C)c1
InChIInChI=1S/C21H30N2O3/c1-6-19(24)22-16-9-7-8-15(10-16)11-20(25)23-17-12-18(21(17,4)5)26-13-14(2)3/h6-10,14,17-18H,1,11-13H2,2-5H3,(H,22,24)(H,23,25)
InChIKeyLSJDEGPWXHQBPC-UHFFFAOYSA-N
XLogP3.31
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]amino]phenyl]methanol
CID 64850786
N-propan-2-yl-1-[[2-[3-(prop-2-enoylamino)phenyl]acetyl]amino]cyclohexane-1-carboxamide
CID 166421657
N-[3-[2-[2-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421790
2-[[[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]amino]methyl]phenol
CID 115642851
N-[3-[2-[(8-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421625
N-[3-[(5-cyclopropyl-3-propan-2-yl-2H-pyran-2-yl)methyl]phenyl]prop-2-enamide
CID 175980152
N-[3-[2-[cyclopentyl(propyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420336
2,6-dichloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline
CID 65469345
N-[3-[2-[[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421596
N-[3-[2-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421738
N-[3-(cyclohexylsulfinylmethyl)phenyl]prop-2-enamide
CID 166405123
N-[3-[2-[2,2-difluoroethyl(oxetan-3-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421652

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide (CID 166421664) is N-[3-[2-[[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CC(=O)NC2CC(OCC(C)C)C2(C)C)c1.
What is the InChIKey of N-[3-[2-[[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide?
The InChIKey is LSJDEGPWXHQBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-6-19(24)22-16-9-7-8-15(10-16)11-20(25)23-17-12-18(21(17,4)5)26-13-14(2)3/h6-10,14,17-18H,1,11-13H2,2-5H3,(H,22,24)(H,23,25).
What are the key properties of N-[3-[2-[[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide?
N-[3-[2-[[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 358.48 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166421664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).