N-benzyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-2-phenylbutanamide

C28H31N3O3 — CID 4002372

IUPACN-benzyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-2-phenylbutanamide
SMILESCCC(C(=O)N(CC(=O)NCC(=O)Nc1cccc(C)c1)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C28H31N3O3/c1-3-25(23-14-8-5-9-15-23)28(34)31(19-22-12-6-4-7-13-22)20-27(33)29-18-26(32)30-24-16-10-11-21(2)17-24/h4-17,25H,3,18-20H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyGQEDBMVPDRUWMX-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.27
Rot. Bonds10

About N-benzyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-2-phenylbutanamide

N-benzyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-2-phenylbutanamide (PubChem CID 4002372) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-benzyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-2-phenylbutanamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-2-phenylbutanamide
PubChem CID4002372
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC NameN-benzyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-2-phenylbutanamide
SMILESCCC(C(=O)N(CC(=O)NCC(=O)Nc1cccc(C)c1)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C28H31N3O3/c1-3-25(23-14-8-5-9-15-23)28(34)31(19-22-12-6-4-7-13-22)20-27(33)29-18-26(32)30-24-16-10-11-21(2)17-24/h4-17,25H,3,18-20H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyGQEDBMVPDRUWMX-UHFFFAOYSA-N
XLogP4.27
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-methyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]propanamide
CID 3895122
N-benzyl-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-2-phenylbutanamide
CID 4284142
N-benzyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 3895120
N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide
CID 4190376
N-benzyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]cyclohexanecarboxamide
CID 3895128
2-[benzyl(2-phenylbutanoyl)amino]acetic acid
CID 120606600
3-fluoro-N-[(4-fluorophenyl)methyl]-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 3887370
N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]butanamide
CID 4620611
N-[(4-fluorophenyl)methyl]-3,5,5-trimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 4238055
2-[benzyl(2-hydroxyethyl)amino]-N-(3-methylphenyl)acetamide
CID 78822615
2-ethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)hexanamide
CID 3509413
N-cyclohexyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 4183323

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-2-phenylbutanamide?
The IUPAC name of N-benzyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-2-phenylbutanamide (CID 4002372) is N-benzyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-2-phenylbutanamide.
What is the SMILES notation for N-benzyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-2-phenylbutanamide?
The canonical SMILES for N-benzyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-2-phenylbutanamide is CCC(C(=O)N(CC(=O)NCC(=O)Nc1cccc(C)c1)Cc1ccccc1)c1ccccc1.
What is the InChIKey of N-benzyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-2-phenylbutanamide?
The InChIKey is GQEDBMVPDRUWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-3-25(23-14-8-5-9-15-23)28(34)31(19-22-12-6-4-7-13-22)20-27(33)29-18-26(32)30-24-16-10-11-21(2)17-24/h4-17,25H,3,18-20H2,1-2H3,(H,29,33)(H,30,32).
What are the key properties of N-benzyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-2-phenylbutanamide?
N-benzyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-2-phenylbutanamide has a molecular weight of 457.57 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-2-phenylbutanamide is sourced from PubChem (CID 4002372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).