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

C18H19ClN2O3 — CID 7764973

IUPAC[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCc1ccc(CN(C)C(=O)COC(=O)c2ccc(Cl)c(N)c2)cc1
InChIInChI=1S/C18H19ClN2O3/c1-12-3-5-13(6-4-12)10-21(2)17(22)11-24-18(23)14-7-8-15(19)16(20)9-14/h3-9H,10-11,20H2,1-2H3
InChIKeyMBISUNJXOOLFGE-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.05
Rot. Bonds5

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

[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate (PubChem CID 7764973) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
PubChem CID7764973
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCc1ccc(CN(C)C(=O)COC(=O)c2ccc(Cl)c(N)c2)cc1
InChIInChI=1S/C18H19ClN2O3/c1-12-3-5-13(6-4-12)10-21(2)17(22)11-24-18(23)14-7-8-15(19)16(20)9-14/h3-9H,10-11,20H2,1-2H3
InChIKeyMBISUNJXOOLFGE-UHFFFAOYSA-N
XLogP3.05
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.05
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-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968005
[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 9289469
[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 47485540
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390256
2-(2,5-dichlorophenoxy)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 112774399
(3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate
CID 60644644
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903773
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9078972
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16533456
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848699
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 47013906
[2-[ethyl(methyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 61320671

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate (CID 7764973) is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate is Cc1ccc(CN(C)C(=O)COC(=O)c2ccc(Cl)c(N)c2)cc1.
What is the InChIKey of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The InChIKey is MBISUNJXOOLFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-12-3-5-13(6-4-12)10-21(2)17(22)11-24-18(23)14-7-8-15(19)16(20)9-14/h3-9H,10-11,20H2,1-2H3.
What are the key properties of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate has a molecular weight of 346.81 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 7764973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).