[4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dichlorobenzoate

C24H21Cl2N3O4 — CID 71604105

IUPAC[4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dichlorobenzoate
SMILESNCC(C(=O)Nc1ccc(C(N)=O)cc1)c1ccc(COC(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C24H21Cl2N3O4/c25-18-9-17(10-19(26)11-18)24(32)33-13-14-1-3-15(4-2-14)21(12-27)23(31)29-20-7-5-16(6-8-20)22(28)30/h1-11,21H,12-13,27H2,(H2,28,30)(H,29,31)
InChIKeyVFXILSQOVYXHMV-UHFFFAOYSA-N
MW486.36 g/mol
LogP4.13
Rot. Bonds8

About [4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dichlorobenzoate

[4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dichlorobenzoate (PubChem CID 71604105) has the molecular formula C24H21Cl2N3O4 and a molecular weight of 486.36 g/mol. Its IUPAC name is [4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dichlorobenzoate.

Molecular Properties

Compound Name[4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dichlorobenzoate
PubChem CID71604105
Molecular FormulaC24H21Cl2N3O4
Molecular Weight486.36 g/mol
Exact Mass485.09
IUPAC Name[4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dichlorobenzoate
SMILESNCC(C(=O)Nc1ccc(C(N)=O)cc1)c1ccc(COC(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C24H21Cl2N3O4/c25-18-9-17(10-19(26)11-18)24(32)33-13-14-1-3-15(4-2-14)21(12-27)23(31)29-20-7-5-16(6-8-20)22(28)30/h1-11,21H,12-13,27H2,(H2,28,30)(H,29,31)
InChIKeyVFXILSQOVYXHMV-UHFFFAOYSA-N
XLogP4.13
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.36
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dichlorobenzoate?
The IUPAC name of [4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dichlorobenzoate (CID 71604105) is [4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dichlorobenzoate.
What is the SMILES notation for [4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dichlorobenzoate?
The canonical SMILES for [4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dichlorobenzoate is NCC(C(=O)Nc1ccc(C(N)=O)cc1)c1ccc(COC(=O)c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of [4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dichlorobenzoate?
The InChIKey is VFXILSQOVYXHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O4/c25-18-9-17(10-19(26)11-18)24(32)33-13-14-1-3-15(4-2-14)21(12-27)23(31)29-20-7-5-16(6-8-20)22(28)30/h1-11,21H,12-13,27H2,(H2,28,30)(H,29,31).
What are the key properties of [4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dichlorobenzoate?
[4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dichlorobenzoate has a molecular weight of 486.36 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dichlorobenzoate is sourced from PubChem (CID 71604105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).