4-methyl-N-[3-methyl-1-oxo-1-[1-[4-(phenylcarbamoylamino)phenyl]ethylamino]butan-2-yl]benzamide

C28H32N4O3 — CID 55962364

IUPAC4-methyl-N-[3-methyl-1-oxo-1-[1-[4-(phenylcarbamoylamino)phenyl]ethylamino]butan-2-yl]benzamide
SMILESCc1ccc(C(=O)NC(C(=O)NC(C)c2ccc(NC(=O)Nc3ccccc3)cc2)C(C)C)cc1
InChIInChI=1S/C28H32N4O3/c1-18(2)25(32-26(33)22-12-10-19(3)11-13-22)27(34)29-20(4)21-14-16-24(17-15-21)31-28(35)30-23-8-6-5-7-9-23/h5-18,20,25H,1-4H3,(H,29,34)(H,32,33)(H2,30,31,35)
InChIKeyLNNYPYJPPIQFIJ-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.27
Rot. Bonds8

About 4-methyl-N-[3-methyl-1-oxo-1-[1-[4-(phenylcarbamoylamino)phenyl]ethylamino]butan-2-yl]benzamide

4-methyl-N-[3-methyl-1-oxo-1-[1-[4-(phenylcarbamoylamino)phenyl]ethylamino]butan-2-yl]benzamide (PubChem CID 55962364) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 4-methyl-N-[3-methyl-1-oxo-1-[1-[4-(phenylcarbamoylamino)phenyl]ethylamino]butan-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-methyl-1-oxo-1-[1-[4-(phenylcarbamoylamino)phenyl]ethylamino]butan-2-yl]benzamide
PubChem CID55962364
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name4-methyl-N-[3-methyl-1-oxo-1-[1-[4-(phenylcarbamoylamino)phenyl]ethylamino]butan-2-yl]benzamide
SMILESCc1ccc(C(=O)NC(C(=O)NC(C)c2ccc(NC(=O)Nc3ccccc3)cc2)C(C)C)cc1
InChIInChI=1S/C28H32N4O3/c1-18(2)25(32-26(33)22-12-10-19(3)11-13-22)27(34)29-20(4)21-14-16-24(17-15-21)31-28(35)30-23-8-6-5-7-9-23/h5-18,20,25H,1-4H3,(H,29,34)(H,32,33)(H2,30,31,35)
InChIKeyLNNYPYJPPIQFIJ-UHFFFAOYSA-N
XLogP5.27
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55583643
N-[1-[1-[4-(carbamoylamino)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 55962435
4-[(4-methylphenyl)carbamoylamino]-N-phenylbenzamide
CID 143832330
4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 730323
4-chloro-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 74292353
4-benzamido-N-(1-phenylethyl)benzamide
CID 17153199
4-acetamido-N-(1-phenylethyl)benzamide
CID 2841785
4-methoxy-N-[3-methyl-1-[2-methyl-5-(phenylcarbamoylamino)anilino]-1-oxobutan-2-yl]benzamide
CID 55700697
3-acetamido-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]benzamide
CID 55728026
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 2551732
N-[(2S,3S)-3-methyl-1-(4-methylanilino)-1-oxopentan-2-yl]benzamide
CID 9138580
N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 112789190

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-methyl-1-oxo-1-[1-[4-(phenylcarbamoylamino)phenyl]ethylamino]butan-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[3-methyl-1-oxo-1-[1-[4-(phenylcarbamoylamino)phenyl]ethylamino]butan-2-yl]benzamide (CID 55962364) is 4-methyl-N-[3-methyl-1-oxo-1-[1-[4-(phenylcarbamoylamino)phenyl]ethylamino]butan-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[3-methyl-1-oxo-1-[1-[4-(phenylcarbamoylamino)phenyl]ethylamino]butan-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[3-methyl-1-oxo-1-[1-[4-(phenylcarbamoylamino)phenyl]ethylamino]butan-2-yl]benzamide is Cc1ccc(C(=O)NC(C(=O)NC(C)c2ccc(NC(=O)Nc3ccccc3)cc2)C(C)C)cc1.
What is the InChIKey of 4-methyl-N-[3-methyl-1-oxo-1-[1-[4-(phenylcarbamoylamino)phenyl]ethylamino]butan-2-yl]benzamide?
The InChIKey is LNNYPYJPPIQFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-18(2)25(32-26(33)22-12-10-19(3)11-13-22)27(34)29-20(4)21-14-16-24(17-15-21)31-28(35)30-23-8-6-5-7-9-23/h5-18,20,25H,1-4H3,(H,29,34)(H,32,33)(H2,30,31,35).
What are the key properties of 4-methyl-N-[3-methyl-1-oxo-1-[1-[4-(phenylcarbamoylamino)phenyl]ethylamino]butan-2-yl]benzamide?
4-methyl-N-[3-methyl-1-oxo-1-[1-[4-(phenylcarbamoylamino)phenyl]ethylamino]butan-2-yl]benzamide has a molecular weight of 472.59 g/mol, XLogP of 5.27, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-methyl-1-oxo-1-[1-[4-(phenylcarbamoylamino)phenyl]ethylamino]butan-2-yl]benzamide is sourced from PubChem (CID 55962364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).