N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide

C28H33N3O4 — CID 132616180

IUPACN-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H33N3O4/c1-20(26(33)29-22-13-6-3-7-14-22)31(19-21-11-4-2-5-12-21)25(32)17-10-18-30-27(34)23-15-8-9-16-24(23)28(30)35/h2,4-5,8-9,11-12,15-16,20,22H,3,6-7,10,13-14,17-19H2,1H3,(H,29,33)
InChIKeyZHDLQLAKPUPQQZ-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.93
Rot. Bonds9

About N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide

N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 132616180) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
PubChem CID132616180
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC NameN-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H33N3O4/c1-20(26(33)29-22-13-6-3-7-14-22)31(19-21-11-4-2-5-12-21)25(32)17-10-18-30-27(34)23-15-8-9-16-24(23)28(30)35/h2,4-5,8-9,11-12,15-16,20,22H,3,6-7,10,13-14,17-19H2,1H3,(H,29,33)
InChIKeyZHDLQLAKPUPQQZ-UHFFFAOYSA-N
XLogP3.93
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 100569932
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-(2-phenylethyl)butanamide
CID 132616176
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 100500082
N-cyclohexyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-(2-phenylethyl)amino]butanamide
CID 132619852
2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclopentylbutanamide
CID 132619008
2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide
CID 132617244
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)-N-(2-phenylethyl)butanamide
CID 132619009
N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 133261198
N-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100653053
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]butanamide
CID 132720589
N-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100653039
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 100620969

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide (CID 132616180) is N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide is CC(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is ZHDLQLAKPUPQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-20(26(33)29-22-13-6-3-7-14-22)31(19-21-11-4-2-5-12-21)25(32)17-10-18-30-27(34)23-15-8-9-16-24(23)28(30)35/h2,4-5,8-9,11-12,15-16,20,22H,3,6-7,10,13-14,17-19H2,1H3,(H,29,33).
What are the key properties of N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 475.59 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 132616180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).