[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate

C23H20ClN3O4 — CID 3977521

IUPAC[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate
SMILESCc1ccc(NC(=O)C(OC(=O)c2ccc(NC(N)=O)cc2)c2ccccc2)cc1Cl
InChIInChI=1S/C23H20ClN3O4/c1-14-7-10-18(13-19(14)24)26-21(28)20(15-5-3-2-4-6-15)31-22(29)16-8-11-17(12-9-16)27-23(25)30/h2-13,20H,1H3,(H,26,28)(H3,25,27,30)
InChIKeyQHHAGKKNDWKSAB-UHFFFAOYSA-N
MW437.88 g/mol
LogP4.68
Rot. Bonds6

About [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate

[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate (PubChem CID 3977521) has the molecular formula C23H20ClN3O4 and a molecular weight of 437.88 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate
PubChem CID3977521
Molecular FormulaC23H20ClN3O4
Molecular Weight437.88 g/mol
Exact Mass437.11
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate
SMILESCc1ccc(NC(=O)C(OC(=O)c2ccc(NC(N)=O)cc2)c2ccccc2)cc1Cl
InChIInChI=1S/C23H20ClN3O4/c1-14-7-10-18(13-19(14)24)26-21(28)20(15-5-3-2-4-6-15)31-22(29)16-8-11-17(12-9-16)27-23(25)30/h2-13,20H,1H3,(H,26,28)(H3,25,27,30)
InChIKeyQHHAGKKNDWKSAB-UHFFFAOYSA-N
XLogP4.68
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate (CID 3977521) is [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate is Cc1ccc(NC(=O)C(OC(=O)c2ccc(NC(N)=O)cc2)c2ccccc2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate?
The InChIKey is QHHAGKKNDWKSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O4/c1-14-7-10-18(13-19(14)24)26-21(28)20(15-5-3-2-4-6-15)31-22(29)16-8-11-17(12-9-16)27-23(25)30/h2-13,20H,1H3,(H,26,28)(H3,25,27,30).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate?
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate has a molecular weight of 437.88 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate is sourced from PubChem (CID 3977521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).