[2-(2-aminoacetyl)oxy-4-[3-(2,4-dichloroanilino)-3-oxopropyl]phenyl] 2-aminoacetate

C19H19Cl2N3O5 — CID 54264965

IUPAC[2-(2-aminoacetyl)oxy-4-[3-(2,4-dichloroanilino)-3-oxopropyl]phenyl] 2-aminoacetate
SMILESNCC(=O)Oc1ccc(CCC(=O)Nc2ccc(Cl)cc2Cl)cc1OC(=O)CN
InChIInChI=1S/C19H19Cl2N3O5/c20-12-3-4-14(13(21)8-12)24-17(25)6-2-11-1-5-15(28-18(26)9-22)16(7-11)29-19(27)10-23/h1,3-5,7-8H,2,6,9-10,22-23H2,(H,24,25)
InChIKeyRGCYMBQYRNNVNU-UHFFFAOYSA-N
MW440.28 g/mol
LogP2.29
Rot. Bonds8

About [2-(2-aminoacetyl)oxy-4-[3-(2,4-dichloroanilino)-3-oxopropyl]phenyl] 2-aminoacetate

[2-(2-aminoacetyl)oxy-4-[3-(2,4-dichloroanilino)-3-oxopropyl]phenyl] 2-aminoacetate (PubChem CID 54264965) has the molecular formula C19H19Cl2N3O5 and a molecular weight of 440.28 g/mol. Its IUPAC name is [2-(2-aminoacetyl)oxy-4-[3-(2,4-dichloroanilino)-3-oxopropyl]phenyl] 2-aminoacetate.

Molecular Properties

Compound Name[2-(2-aminoacetyl)oxy-4-[3-(2,4-dichloroanilino)-3-oxopropyl]phenyl] 2-aminoacetate
PubChem CID54264965
Molecular FormulaC19H19Cl2N3O5
Molecular Weight440.28 g/mol
Exact Mass439.07
IUPAC Name[2-(2-aminoacetyl)oxy-4-[3-(2,4-dichloroanilino)-3-oxopropyl]phenyl] 2-aminoacetate
SMILESNCC(=O)Oc1ccc(CCC(=O)Nc2ccc(Cl)cc2Cl)cc1OC(=O)CN
InChIInChI=1S/C19H19Cl2N3O5/c20-12-3-4-14(13(21)8-12)24-17(25)6-2-11-1-5-15(28-18(26)9-22)16(7-11)29-19(27)10-23/h1,3-5,7-8H,2,6,9-10,22-23H2,(H,24,25)
InChIKeyRGCYMBQYRNNVNU-UHFFFAOYSA-N
XLogP2.29
TPSA133.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-amino-4-hydroxyphenyl)-N-(2,4-dichlorophenyl)propanamide
CID 19038227
3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,4-dichlorophenyl)propanamide
CID 51057579
methyl 4-(2,4-dichloroanilino)-4-oxobutanoate
CID 823383
3-(4-aminophenyl)-N-(5-chloro-2-methoxyphenyl)propanamide
CID 28713135
5-amino-N-(2,4-dichlorophenyl)-4-methylpentanamide
CID 82683232
N-(2,4-dichlorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propanamide
CID 5055071
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 28631937
1,3-dichloropropan-2-yl 4-(2,4-dichloroanilino)-4-oxobutanoate
CID 4667244
N-[2-(2,4-dichloroanilino)-2-oxoethyl]-3-phenylpropanamide
CID 113001262
N-(2,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)propanamide
CID 35591649
N-[5-chloro-2-(dimethylamino)phenyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 55337257
5-chloro-N-(2,4-dichlorophenyl)pentanamide
CID 28727917

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoacetyl)oxy-4-[3-(2,4-dichloroanilino)-3-oxopropyl]phenyl] 2-aminoacetate?
The IUPAC name of [2-(2-aminoacetyl)oxy-4-[3-(2,4-dichloroanilino)-3-oxopropyl]phenyl] 2-aminoacetate (CID 54264965) is [2-(2-aminoacetyl)oxy-4-[3-(2,4-dichloroanilino)-3-oxopropyl]phenyl] 2-aminoacetate.
What is the SMILES notation for [2-(2-aminoacetyl)oxy-4-[3-(2,4-dichloroanilino)-3-oxopropyl]phenyl] 2-aminoacetate?
The canonical SMILES for [2-(2-aminoacetyl)oxy-4-[3-(2,4-dichloroanilino)-3-oxopropyl]phenyl] 2-aminoacetate is NCC(=O)Oc1ccc(CCC(=O)Nc2ccc(Cl)cc2Cl)cc1OC(=O)CN.
What is the InChIKey of [2-(2-aminoacetyl)oxy-4-[3-(2,4-dichloroanilino)-3-oxopropyl]phenyl] 2-aminoacetate?
The InChIKey is RGCYMBQYRNNVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O5/c20-12-3-4-14(13(21)8-12)24-17(25)6-2-11-1-5-15(28-18(26)9-22)16(7-11)29-19(27)10-23/h1,3-5,7-8H,2,6,9-10,22-23H2,(H,24,25).
What are the key properties of [2-(2-aminoacetyl)oxy-4-[3-(2,4-dichloroanilino)-3-oxopropyl]phenyl] 2-aminoacetate?
[2-(2-aminoacetyl)oxy-4-[3-(2,4-dichloroanilino)-3-oxopropyl]phenyl] 2-aminoacetate has a molecular weight of 440.28 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoacetyl)oxy-4-[3-(2,4-dichloroanilino)-3-oxopropyl]phenyl] 2-aminoacetate is sourced from PubChem (CID 54264965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).