N-[2-[[3-[(4-chlorophenyl)methyl]oxan-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide

C18H23ClN2O3 — CID 166406806

IUPACN-[2-[[3-[(4-chlorophenyl)methyl]oxan-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)CC(=O)NC1(Cc2ccc(Cl)cc2)CCCOC1
InChIInChI=1S/C18H23ClN2O3/c1-3-17(23)21(2)12-16(22)20-18(9-4-10-24-13-18)11-14-5-7-15(19)8-6-14/h3,5-8H,1,4,9-13H2,2H3,(H,20,22)
InChIKeyZBHWEHHZLKXMFI-UHFFFAOYSA-N
MW350.85 g/mol
LogP2.19
Rot. Bonds6

About N-[2-[[3-[(4-chlorophenyl)methyl]oxan-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide

N-[2-[[3-[(4-chlorophenyl)methyl]oxan-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide (PubChem CID 166406806) has the molecular formula C18H23ClN2O3 and a molecular weight of 350.85 g/mol. Its IUPAC name is N-[2-[[3-[(4-chlorophenyl)methyl]oxan-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[[3-[(4-chlorophenyl)methyl]oxan-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide
PubChem CID166406806
Molecular FormulaC18H23ClN2O3
Molecular Weight350.85 g/mol
Exact Mass350.14
IUPAC NameN-[2-[[3-[(4-chlorophenyl)methyl]oxan-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)CC(=O)NC1(Cc2ccc(Cl)cc2)CCCOC1
InChIInChI=1S/C18H23ClN2O3/c1-3-17(23)21(2)12-16(22)20-18(9-4-10-24-13-18)11-14-5-7-15(19)8-6-14/h3,5-8H,1,4,9-13H2,2H3,(H,20,22)
InChIKeyZBHWEHHZLKXMFI-UHFFFAOYSA-N
XLogP2.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]but-2-ynamide
CID 146083807
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CID 138992555
1-benzyl-3-[1-[(4-chlorophenyl)methyl]cyclobutyl]-1-methylurea
CID 166317860
N-[2-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide
CID 138037756
(4R)-N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-4-morpholin-4-ylpentanamide
CID 125173595
2-chloro-N-[3-[(3-chlorophenyl)methyl]oxolan-3-yl]acetamide
CID 146076468
N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 118793980
3-[[1-[(4-chlorophenyl)methyl]cyclobutyl]carbamoylamino]propanoic acid
CID 122018940
[(1R)-2-(3,4-dichlorophenyl)-1-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid
CID 140880275
N-[1-(aminomethyl)cyclopentyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 119565832
3-[1-[(4-chlorophenyl)methyl]cyclopropyl]-1-(4-fluorophenyl)-1-methylurea
CID 166317920
N-[2-[[1-(aminomethyl)cyclopentyl]amino]-2-oxoethyl]-5-bromo-N-methylfuran-2-carboxamide;hydrochloride
CID 119564929

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[(4-chlorophenyl)methyl]oxan-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide?
The IUPAC name of N-[2-[[3-[(4-chlorophenyl)methyl]oxan-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide (CID 166406806) is N-[2-[[3-[(4-chlorophenyl)methyl]oxan-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[2-[[3-[(4-chlorophenyl)methyl]oxan-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[2-[[3-[(4-chlorophenyl)methyl]oxan-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide is C=CC(=O)N(C)CC(=O)NC1(Cc2ccc(Cl)cc2)CCCOC1.
What is the InChIKey of N-[2-[[3-[(4-chlorophenyl)methyl]oxan-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide?
The InChIKey is ZBHWEHHZLKXMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O3/c1-3-17(23)21(2)12-16(22)20-18(9-4-10-24-13-18)11-14-5-7-15(19)8-6-14/h3,5-8H,1,4,9-13H2,2H3,(H,20,22).
What are the key properties of N-[2-[[3-[(4-chlorophenyl)methyl]oxan-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide?
N-[2-[[3-[(4-chlorophenyl)methyl]oxan-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide has a molecular weight of 350.85 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[(4-chlorophenyl)methyl]oxan-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 166406806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).