2-[N-(2-acetyloxyethyl)-3-benzamidoanilino]ethyl acetate;methyl 3-(N-methylanilino)propanoate

C32H39N3O7 — CID 67571780

IUPAC2-[N-(2-acetyloxyethyl)-3-benzamidoanilino]ethyl acetate;methyl 3-(N-methylanilino)propanoate
SMILESCC(=O)OCCN(CCOC(C)=O)c1cccc(NC(=O)c2ccccc2)c1.COC(=O)CCN(C)c1ccccc1
InChIInChI=1S/C21H24N2O5.C11H15NO2/c1-16(24)27-13-11-23(12-14-28-17(2)25)20-10-6-9-19(15-20)22-21(26)18-7-4-3-5-8-18;1-12(9-8-11(13)14-2)10-6-4-3-5-7-10/h3-10,15H,11-14H2,1-2H3,(H,22,26);3-7H,8-9H2,1-2H3
InChIKeyRDERHKCNSHTRJS-UHFFFAOYSA-N
MW577.68 g/mol
LogP4.56
Rot. Bonds13

About 2-[N-(2-acetyloxyethyl)-3-benzamidoanilino]ethyl acetate;methyl 3-(N-methylanilino)propanoate

2-[N-(2-acetyloxyethyl)-3-benzamidoanilino]ethyl acetate;methyl 3-(N-methylanilino)propanoate (PubChem CID 67571780) has the molecular formula C32H39N3O7 and a molecular weight of 577.68 g/mol. Its IUPAC name is 2-[N-(2-acetyloxyethyl)-3-benzamidoanilino]ethyl acetate;methyl 3-(N-methylanilino)propanoate.

Molecular Properties

Compound Name2-[N-(2-acetyloxyethyl)-3-benzamidoanilino]ethyl acetate;methyl 3-(N-methylanilino)propanoate
PubChem CID67571780
Molecular FormulaC32H39N3O7
Molecular Weight577.68 g/mol
Exact Mass577.28
IUPAC Name2-[N-(2-acetyloxyethyl)-3-benzamidoanilino]ethyl acetate;methyl 3-(N-methylanilino)propanoate
SMILESCC(=O)OCCN(CCOC(C)=O)c1cccc(NC(=O)c2ccccc2)c1.COC(=O)CCN(C)c1ccccc1
InChIInChI=1S/C21H24N2O5.C11H15NO2/c1-16(24)27-13-11-23(12-14-28-17(2)25)20-10-6-9-19(15-20)22-21(26)18-7-4-3-5-8-18;1-12(9-8-11(13)14-2)10-6-4-3-5-7-10/h3-10,15H,11-14H2,1-2H3,(H,22,26);3-7H,8-9H2,1-2H3
InChIKeyRDERHKCNSHTRJS-UHFFFAOYSA-N
XLogP4.56
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.68
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_I(4)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2-[N-(2-acetyloxyethyl)-3-(methanesulfonamido)anilino]ethyl acetate
CID 21455561
N-(3-acetamidophenyl)-3-(N-methylanilino)propanamide
CID 109034676
3-[bis(2-hydroxyethyl)amino]-N-phenylbenzamide
CID 54334365
1-[N-(1-acetyloxyethyl)-3-benzamidoanilino]ethyl acetate
CID 19908027
N-(3-aminophenyl)-3-(N-methylanilino)propanamide
CID 16778596
methyl 3-[N-(3-benzamidobenzoyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanoate
CID 58297491
methyl 3-[N-[2-(dimethylamino)ethyl]anilino]propanoate
CID 57083436
methyl 4-[3-(dimethylamino)anilino]-4-oxobutanoate
CID 108797566
methyl 4-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]benzoate
CID 17227914
N-(3-acetylphenyl)-3-(dimethylamino)benzamide
CID 7922589
3-(carbamoylamino)-N-[3-(N-methylanilino)propyl]benzamide
CID 37315817
3-[(4-methoxybenzoyl)amino]-N-methyl-N-phenylbenzamide
CID 17227750

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-acetyloxyethyl)-3-benzamidoanilino]ethyl acetate;methyl 3-(N-methylanilino)propanoate?
The IUPAC name of 2-[N-(2-acetyloxyethyl)-3-benzamidoanilino]ethyl acetate;methyl 3-(N-methylanilino)propanoate (CID 67571780) is 2-[N-(2-acetyloxyethyl)-3-benzamidoanilino]ethyl acetate;methyl 3-(N-methylanilino)propanoate.
What is the SMILES notation for 2-[N-(2-acetyloxyethyl)-3-benzamidoanilino]ethyl acetate;methyl 3-(N-methylanilino)propanoate?
The canonical SMILES for 2-[N-(2-acetyloxyethyl)-3-benzamidoanilino]ethyl acetate;methyl 3-(N-methylanilino)propanoate is CC(=O)OCCN(CCOC(C)=O)c1cccc(NC(=O)c2ccccc2)c1.COC(=O)CCN(C)c1ccccc1.
What is the InChIKey of 2-[N-(2-acetyloxyethyl)-3-benzamidoanilino]ethyl acetate;methyl 3-(N-methylanilino)propanoate?
The InChIKey is RDERHKCNSHTRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5.C11H15NO2/c1-16(24)27-13-11-23(12-14-28-17(2)25)20-10-6-9-19(15-20)22-21(26)18-7-4-3-5-8-18;1-12(9-8-11(13)14-2)10-6-4-3-5-7-10/h3-10,15H,11-14H2,1-2H3,(H,22,26);3-7H,8-9H2,1-2H3.
What are the key properties of 2-[N-(2-acetyloxyethyl)-3-benzamidoanilino]ethyl acetate;methyl 3-(N-methylanilino)propanoate?
2-[N-(2-acetyloxyethyl)-3-benzamidoanilino]ethyl acetate;methyl 3-(N-methylanilino)propanoate has a molecular weight of 577.68 g/mol, XLogP of 4.56, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-acetyloxyethyl)-3-benzamidoanilino]ethyl acetate;methyl 3-(N-methylanilino)propanoate is sourced from PubChem (CID 67571780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).