ethyl N-[1-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate

C19H25N3O5 — CID 46431121

IUPACethyl N-[1-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)NC(C(=O)Nc1ccc(CN2C(=O)CCC2=O)cc1)C(C)C
InChIInChI=1S/C19H25N3O5/c1-4-27-19(26)21-17(12(2)3)18(25)20-14-7-5-13(6-8-14)11-22-15(23)9-10-16(22)24/h5-8,12,17H,4,9-11H2,1-3H3,(H,20,25)(H,21,26)
InChIKeyJVPJTNJSLBGONX-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.04
Rot. Bonds7

About ethyl N-[1-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate

ethyl N-[1-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 46431121) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is ethyl N-[1-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID46431121
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Nameethyl N-[1-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)NC(C(=O)Nc1ccc(CN2C(=O)CCC2=O)cc1)C(C)C
InChIInChI=1S/C19H25N3O5/c1-4-27-19(26)21-17(12(2)3)18(25)20-14-7-5-13(6-8-14)11-22-15(23)9-10-16(22)24/h5-8,12,17H,4,9-11H2,1-3H3,(H,20,25)(H,21,26)
InChIKeyJVPJTNJSLBGONX-UHFFFAOYSA-N
XLogP2.04
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-methylpropanamide
CID 35341089
2-amino-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-methylpentanamide;hydrochloride
CID 119715529
ethyl N-[1-[4-(azepan-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55650062
ethyl N-[1-[4-(diethylamino)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46427219
ethyl N-[3-methyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]carbamate
CID 42897624
ethyl N-[1-(3,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 42958750
(2S,3S)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-methyl-2-phenylpentanamide
CID 51933857
(2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119284992
[4-[[2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methylcarbamate
CID 145415979
benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 119049690
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-(3-hydroxyphenyl)propanamide
CID 166256025
[4-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl acetate;ethane
CID 176999444

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 46431121) is ethyl N-[1-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate is CCOC(=O)NC(C(=O)Nc1ccc(CN2C(=O)CCC2=O)cc1)C(C)C.
What is the InChIKey of ethyl N-[1-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is JVPJTNJSLBGONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-4-27-19(26)21-17(12(2)3)18(25)20-14-7-5-13(6-8-14)11-22-15(23)9-10-16(22)24/h5-8,12,17H,4,9-11H2,1-3H3,(H,20,25)(H,21,26).
What are the key properties of ethyl N-[1-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate?
ethyl N-[1-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 375.43 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 46431121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).