[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate

C17H17ClN2O4 — CID 7471723

IUPAC[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
SMILESCOc1cccc(CNC(=O)COC(=O)c2cc(Cl)ccc2N)c1
InChIInChI=1S/C17H17ClN2O4/c1-23-13-4-2-3-11(7-13)9-20-16(21)10-24-17(22)14-8-12(18)5-6-15(14)19/h2-8H,9-10,19H2,1H3,(H,20,21)
InChIKeyIQEFTWYWPHMLHD-UHFFFAOYSA-N
MW348.79 g/mol
LogP2.40
Rot. Bonds6

About [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate (PubChem CID 7471723) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate.

Molecular Properties

Compound Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
PubChem CID7471723
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
SMILESCOc1cccc(CNC(=O)COC(=O)c2cc(Cl)ccc2N)c1
InChIInChI=1S/C17H17ClN2O4/c1-23-13-4-2-3-11(7-13)9-20-16(21)10-24-17(22)14-8-12(18)5-6-15(14)19/h2-8H,9-10,19H2,1H3,(H,20,21)
InChIKeyIQEFTWYWPHMLHD-UHFFFAOYSA-N
XLogP2.40
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968009
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate
CID 7514894
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492935
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776937
5-chloro-2-fluoro-N-[(3-methoxyphenyl)methyl]benzamide
CID 9088202
2-(2,4-dichlorophenyl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 9495803
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 8014074
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-(phenoxymethyl)benzoate
CID 7653271
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 18078024
[2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 46860539
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875944
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 8806757

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate?
The IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate (CID 7471723) is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate.
What is the SMILES notation for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate?
The canonical SMILES for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate is COc1cccc(CNC(=O)COC(=O)c2cc(Cl)ccc2N)c1.
What is the InChIKey of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate?
The InChIKey is IQEFTWYWPHMLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-23-13-4-2-3-11(7-13)9-20-16(21)10-24-17(22)14-8-12(18)5-6-15(14)19/h2-8H,9-10,19H2,1H3,(H,20,21).
What are the key properties of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate?
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate has a molecular weight of 348.79 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate is sourced from PubChem (CID 7471723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).