ethyl N-[1-[(2-chloro-4-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate

C16H22ClFN2O3 — CID 42959646

IUPACethyl N-[1-[(2-chloro-4-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)NC(CNC(=O)c1ccc(F)cc1Cl)CC(C)C
InChIInChI=1S/C16H22ClFN2O3/c1-4-23-16(22)20-12(7-10(2)3)9-19-15(21)13-6-5-11(18)8-14(13)17/h5-6,8,10,12H,4,7,9H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyBUQNKNNQMZCUTJ-UHFFFAOYSA-N
MW344.81 g/mol
LogP3.37
Rot. Bonds7

About ethyl N-[1-[(2-chloro-4-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate

ethyl N-[1-[(2-chloro-4-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate (PubChem CID 42959646) has the molecular formula C16H22ClFN2O3 and a molecular weight of 344.81 g/mol. Its IUPAC name is ethyl N-[1-[(2-chloro-4-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[(2-chloro-4-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate
PubChem CID42959646
Molecular FormulaC16H22ClFN2O3
Molecular Weight344.81 g/mol
Exact Mass344.13
IUPAC Nameethyl N-[1-[(2-chloro-4-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)NC(CNC(=O)c1ccc(F)cc1Cl)CC(C)C
InChIInChI=1S/C16H22ClFN2O3/c1-4-23-16(22)20-12(7-10(2)3)9-19-15(21)13-6-5-11(18)8-14(13)17/h5-6,8,10,12H,4,7,9H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyBUQNKNNQMZCUTJ-UHFFFAOYSA-N
XLogP3.37
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl N-[(2S)-1-[(4-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 38929597
ethyl N-[(2S)-1-[(2-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 38929483
ethyl N-[(2S)-1-[(2-methoxybenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 38929569
N-(3-aminobutyl)-2-chloro-4-fluorobenzamide
CID 63254096
ethyl N-[1-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylpentan-2-yl]carbamate
CID 78896128
ethyl N-[(2S)-1-[[5-(2,5-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]-4-methylpentan-2-yl]carbamate
CID 97029180
ethyl N-[4-methyl-1-[(2-nitrobenzoyl)amino]pentan-2-yl]carbamate
CID 46432668
ethyl N-[(2R)-4-methyl-1-(pyrimidine-2-carbonylamino)pentan-2-yl]carbamate
CID 95352835
ethyl N-[1-[(3-chloro-1H-indole-2-carbonyl)amino]-4-methylpentan-2-yl]carbamate
CID 55934184
ethyl N-[1-[(3-ethylthiophene-2-carbonyl)amino]-4-methylpentan-2-yl]carbamate
CID 60566688
ethyl N-[4-methyl-1-[[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]pentan-2-yl]carbamate
CID 46483038
ethyl N-[4-methyl-1-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]pentan-2-yl]carbamate
CID 55654849

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[(2-chloro-4-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[(2-chloro-4-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate (CID 42959646) is ethyl N-[1-[(2-chloro-4-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[(2-chloro-4-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[(2-chloro-4-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate is CCOC(=O)NC(CNC(=O)c1ccc(F)cc1Cl)CC(C)C.
What is the InChIKey of ethyl N-[1-[(2-chloro-4-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate?
The InChIKey is BUQNKNNQMZCUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2O3/c1-4-23-16(22)20-12(7-10(2)3)9-19-15(21)13-6-5-11(18)8-14(13)17/h5-6,8,10,12H,4,7,9H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of ethyl N-[1-[(2-chloro-4-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate?
ethyl N-[1-[(2-chloro-4-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate has a molecular weight of 344.81 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[(2-chloro-4-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 42959646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).