N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

C20H23N3O3 — CID 110641563

IUPACN-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESCc1cc(CCNC(=O)CCCN2C(=O)c3ccccc3C2=O)c(C)[nH]1
InChIInChI=1S/C20H23N3O3/c1-13-12-15(14(2)22-13)9-10-21-18(24)8-5-11-23-19(25)16-6-3-4-7-17(16)20(23)26/h3-4,6-7,12,22H,5,8-11H2,1-2H3,(H,21,24)
InChIKeyVNKVMMCIVCIRMV-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.37
Rot. Bonds7

About N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 110641563) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
PubChem CID110641563
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC NameN-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESCc1cc(CCNC(=O)CCCN2C(=O)c3ccccc3C2=O)c(C)[nH]1
InChIInChI=1S/C20H23N3O3/c1-13-12-15(14(2)22-13)9-10-21-18(24)8-5-11-23-19(25)16-6-3-4-7-17(16)20(23)26/h3-4,6-7,12,22H,5,8-11H2,1-2H3,(H,21,24)
InChIKeyVNKVMMCIVCIRMV-UHFFFAOYSA-N
XLogP2.37
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetamidoethyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 110756142
4-(1,3-dioxoisoindol-2-yl)-N-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]butanamide
CID 90537739
4-(1,3-dioxoisoindol-2-yl)-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide
CID 110789384
4-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)butanamide
CID 19174379
N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 110791914
4-(1,3-dioxoisoindol-2-yl)-N-[(2-methyl-1H-indol-5-yl)methyl]butanamide
CID 110427774
3-(1,3-dioxoisoindol-2-yl)-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]propanamide
CID 110666502
4-(1,3-dioxoisoindol-2-yl)-N-[2-(3-methoxypropanoylamino)ethyl]butanamide
CID 108542668
N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-3,3-dimethylbutanamide
CID 108574012
N-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-(methylamino)butanamide
CID 119783914
N-[2-(2-chloropropanoylamino)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 108574020
4-(1,3-dioxoisoindol-2-yl)-N-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]butanamide
CID 110370396

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (CID 110641563) is N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is Cc1cc(CCNC(=O)CCCN2C(=O)c3ccccc3C2=O)c(C)[nH]1.
What is the InChIKey of N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is VNKVMMCIVCIRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-13-12-15(14(2)22-13)9-10-21-18(24)8-5-11-23-19(25)16-6-3-4-7-17(16)20(23)26/h3-4,6-7,12,22H,5,8-11H2,1-2H3,(H,21,24).
What are the key properties of N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 353.42 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 110641563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).