N-[(2,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide

C25H27Cl2N3O4 — CID 100501761

IUPACN-[(2,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
SMILESCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H27Cl2N3O4/c1-3-12-28-23(32)16(2)30(15-17-10-11-18(26)14-21(17)27)22(31)9-6-13-29-24(33)19-7-4-5-8-20(19)25(29)34/h4-5,7-8,10-11,14,16H,3,6,9,12-13,15H2,1-2H3,(H,28,32)/t16-/m1/s1
InChIKeyJYQXEXCDXPDARA-MRXNPFEDSA-N
MW504.41 g/mol
LogP4.31
Rot. Bonds10

About N-[(2,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide

N-[(2,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide (PubChem CID 100501761) has the molecular formula C25H27Cl2N3O4 and a molecular weight of 504.41 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
PubChem CID100501761
Molecular FormulaC25H27Cl2N3O4
Molecular Weight504.41 g/mol
Exact Mass503.14
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
SMILESCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H27Cl2N3O4/c1-3-12-28-23(32)16(2)30(15-17-10-11-18(26)14-21(17)27)22(31)9-6-13-29-24(33)19-7-4-5-8-20(19)25(29)34/h4-5,7-8,10-11,14,16H,3,6,9,12-13,15H2,1-2H3,(H,28,32)/t16-/m1/s1
InChIKeyJYQXEXCDXPDARA-MRXNPFEDSA-N
XLogP4.31
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 54.31
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-[(2-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide
CID 132675518
N-[(2,4-dichlorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132654104
2-[3-(2-chlorophenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132675484
4-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132675366
2-[(2,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylpropanamide
CID 132679756
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 132984599
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]butanamide
CID 132720589
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 100582238
4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100502735
2-[(2,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-propylpropanamide
CID 132674733
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132678084
2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132676944

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide (CID 100501761) is N-[(2,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide?
The InChIKey is JYQXEXCDXPDARA-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27Cl2N3O4/c1-3-12-28-23(32)16(2)30(15-17-10-11-18(26)14-21(17)27)22(31)9-6-13-29-24(33)19-7-4-5-8-20(19)25(29)34/h4-5,7-8,10-11,14,16H,3,6,9,12-13,15H2,1-2H3,(H,28,32)/t16-/m1/s1.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide?
N-[(2,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 504.41 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100501761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).