N-[2-(3-chloropropanoylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide

C22H22ClN3O4 — CID 108571884

IUPACN-[2-(3-chloropropanoylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
SMILESO=C(CCCl)NCCNC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22ClN3O4/c23-11-10-19(27)24-12-13-25-20(28)18(14-15-6-2-1-3-7-15)26-21(29)16-8-4-5-9-17(16)22(26)30/h1-9,18H,10-14H2,(H,24,27)(H,25,28)
InChIKeyBFGSHRZDTLNCGC-UHFFFAOYSA-N
MW427.89 g/mol
LogP1.76
Rot. Bonds9

About N-[2-(3-chloropropanoylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide

N-[2-(3-chloropropanoylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide (PubChem CID 108571884) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is N-[2-(3-chloropropanoylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-(3-chloropropanoylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
PubChem CID108571884
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC NameN-[2-(3-chloropropanoylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
SMILESO=C(CCCl)NCCNC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22ClN3O4/c23-11-10-19(27)24-12-13-25-20(28)18(14-15-6-2-1-3-7-15)26-21(29)16-8-4-5-9-17(16)22(26)30/h1-9,18H,10-14H2,(H,24,27)(H,25,28)
InChIKeyBFGSHRZDTLNCGC-UHFFFAOYSA-N
XLogP1.76
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 19739690
2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]ethyl-di(propan-2-yl)azanium
CID 8927721
2-(1,3-dioxoisoindol-2-yl)-N-pent-4-enyl-3-phenylpropanamide
CID 151805850
2-(1,3-dioxoisoindol-2-yl)-N-[2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]propyl]-3-phenylpropanamide
CID 4158596
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride
CID 42325650
N-cyclopentyl-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 5024298
2-(1,3-dioxoisoindol-2-yl)-N-(9H-fluoren-9-yl)-3-phenylpropanamide
CID 2920603
2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(1-phenylethyl)propanamide
CID 3148598
(2S)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 2597519
2-(1,3-dioxoisoindol-2-yl)-N-(4-methylcyclohexyl)-3-phenylpropanamide
CID 3890991
2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-[(1-phenylcyclopropyl)methyl]propanamide
CID 42939591

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloropropanoylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
The IUPAC name of N-[2-(3-chloropropanoylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide (CID 108571884) is N-[2-(3-chloropropanoylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide.
What is the SMILES notation for N-[2-(3-chloropropanoylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
The canonical SMILES for N-[2-(3-chloropropanoylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide is O=C(CCCl)NCCNC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[2-(3-chloropropanoylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
The InChIKey is BFGSHRZDTLNCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c23-11-10-19(27)24-12-13-25-20(28)18(14-15-6-2-1-3-7-15)26-21(29)16-8-4-5-9-17(16)22(26)30/h1-9,18H,10-14H2,(H,24,27)(H,25,28).
What are the key properties of N-[2-(3-chloropropanoylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
N-[2-(3-chloropropanoylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide has a molecular weight of 427.89 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloropropanoylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 108571884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).