[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate

C18H18ClFN2O3 — CID 9078876

IUPAC[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCCN(Cc1cccc(F)c1)C(=O)COC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C18H18ClFN2O3/c1-2-22(10-12-4-3-5-14(20)8-12)17(23)11-25-18(24)13-6-7-15(19)16(21)9-13/h3-9H,2,10-11,21H2,1H3
InChIKeyHUMWTSYJRVHQCH-UHFFFAOYSA-N
MW364.80 g/mol
LogP3.27
Rot. Bonds6

About [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate

[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate (PubChem CID 9078876) has the molecular formula C18H18ClFN2O3 and a molecular weight of 364.80 g/mol. Its IUPAC name is [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
PubChem CID9078876
Molecular FormulaC18H18ClFN2O3
Molecular Weight364.80 g/mol
Exact Mass364.10
IUPAC Name[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCCN(Cc1cccc(F)c1)C(=O)COC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C18H18ClFN2O3/c1-2-22(10-12-4-3-5-14(20)8-12)17(23)11-25-18(24)13-6-7-15(19)16(21)9-13/h3-9H,2,10-11,21H2,1H3
InChIKeyHUMWTSYJRVHQCH-UHFFFAOYSA-N
XLogP3.27
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.80
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 55397218
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9078972
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8628009
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 9491494
3-amino-4-chloro-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 28801952
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824642
3-amino-N-ethyl-4-fluoro-N-[(3-fluorophenyl)methyl]benzamide
CID 61138218
[2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968005
2-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 9317159
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 55401385
3-amino-4-chloro-N-ethyl-N-[(3-methylphenyl)methyl]benzamide
CID 60939220
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55640929

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate (CID 9078876) is [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate is CCN(Cc1cccc(F)c1)C(=O)COC(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The InChIKey is HUMWTSYJRVHQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O3/c1-2-22(10-12-4-3-5-14(20)8-12)17(23)11-25-18(24)13-6-7-15(19)16(21)9-13/h3-9H,2,10-11,21H2,1H3.
What are the key properties of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate has a molecular weight of 364.80 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 9078876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).