[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C18H22Cl2N2O4 — CID 9454637

IUPAC[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC(C)CNC(=O)c1ccccc1NC(=O)COC(=O)[C@]1(C)CC1(Cl)Cl
InChIInChI=1S/C18H22Cl2N2O4/c1-11(2)8-21-15(24)12-6-4-5-7-13(12)22-14(23)9-26-16(25)17(3)10-18(17,19)20/h4-7,11H,8-10H2,1-3H3,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyNAINCXBIMAYMCV-KRWDZBQOSA-N
MW401.29 g/mol
LogP3.14
Rot. Bonds7

About [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 9454637) has the molecular formula C18H22Cl2N2O4 and a molecular weight of 401.29 g/mol. Its IUPAC name is [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID9454637
Molecular FormulaC18H22Cl2N2O4
Molecular Weight401.29 g/mol
Exact Mass400.10
IUPAC Name[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC(C)CNC(=O)c1ccccc1NC(=O)COC(=O)[C@]1(C)CC1(Cl)Cl
InChIInChI=1S/C18H22Cl2N2O4/c1-11(2)8-21-15(24)12-6-4-5-7-13(12)22-14(23)9-26-16(25)17(3)10-18(17,19)20/h4-7,11H,8-10H2,1-3H3,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyNAINCXBIMAYMCV-KRWDZBQOSA-N
XLogP3.14
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-carbamoylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 4204868
[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 40833872
[2-(2-acetylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 46790009
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2425213
[2-(2-methylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2466641
[2-(2-benzylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7462991
[2-oxo-2-(2-phenylanilino)ethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 8899306
[2-oxo-2-(2-phenylanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 8899301
N-(2-methylpropyl)-2-[(2-phenoxyacetyl)amino]benzamide
CID 18089922
2-[[2-(2-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 1331749
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598474
2-(butanoylamino)-N-(2-methylpropyl)benzamide
CID 37034782

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 9454637) is [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is CC(C)CNC(=O)c1ccccc1NC(=O)COC(=O)[C@]1(C)CC1(Cl)Cl.
What is the InChIKey of [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is NAINCXBIMAYMCV-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22Cl2N2O4/c1-11(2)8-21-15(24)12-6-4-5-7-13(12)22-14(23)9-26-16(25)17(3)10-18(17,19)20/h4-7,11H,8-10H2,1-3H3,(H,21,24)(H,22,23)/t17-/m0/s1.
What are the key properties of [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 401.29 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 9454637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).