2-amino-N-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-3-methylbutanamide

C20H22ClN3O3 — CID 21152778

IUPAC2-amino-N-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)NCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C20H22ClN3O3/c1-12(2)18(22)20(27)23-11-17(25)24-16-9-8-14(21)10-15(16)19(26)13-6-4-3-5-7-13/h3-10,12,18H,11,22H2,1-2H3,(H,23,27)(H,24,25)
InChIKeySTPXTKFTNZXSJF-UHFFFAOYSA-N
MW387.87 g/mol
LogP2.61
Rot. Bonds7

About 2-amino-N-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-3-methylbutanamide

2-amino-N-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-3-methylbutanamide (PubChem CID 21152778) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 2-amino-N-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-3-methylbutanamide
PubChem CID21152778
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name2-amino-N-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)NCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C20H22ClN3O3/c1-12(2)18(22)20(27)23-11-17(25)24-16-9-8-14(21)10-15(16)19(26)13-6-4-3-5-7-13/h3-10,12,18H,11,22H2,1-2H3,(H,23,27)(H,24,25)
InChIKeySTPXTKFTNZXSJF-UHFFFAOYSA-N
XLogP2.61
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of 2-amino-N-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-3-methylbutanamide (CID 21152778) is 2-amino-N-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for 2-amino-N-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-3-methylbutanamide is CC(C)C(N)C(=O)NCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of 2-amino-N-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-3-methylbutanamide?
The InChIKey is STPXTKFTNZXSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-12(2)18(22)20(27)23-11-17(25)24-16-9-8-14(21)10-15(16)19(26)13-6-4-3-5-7-13/h3-10,12,18H,11,22H2,1-2H3,(H,23,27)(H,24,25).
What are the key properties of 2-amino-N-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-3-methylbutanamide?
2-amino-N-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-3-methylbutanamide has a molecular weight of 387.87 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 21152778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).