2-[[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile

C16H19N3O3 — CID 7013367

IUPAC2-[[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile
SMILESCCCCOc1ccc(N2C(=O)C[C@H](NCC#N)C2=O)cc1
InChIInChI=1S/C16H19N3O3/c1-2-3-10-22-13-6-4-12(5-7-13)19-15(20)11-14(16(19)21)18-9-8-17/h4-7,14,18H,2-3,9-11H2,1H3/t14-/m0/s1
InChIKeySWKPSDRALAPOQK-AWEZNQCLSA-N
MW301.35 g/mol
LogP1.61
Rot. Bonds7

About 2-[[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile

2-[[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile (PubChem CID 7013367) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-[[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile
PubChem CID7013367
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name2-[[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile
SMILESCCCCOc1ccc(N2C(=O)C[C@H](NCC#N)C2=O)cc1
InChIInChI=1S/C16H19N3O3/c1-2-3-10-22-13-6-4-12(5-7-13)19-15(20)11-14(16(19)21)18-9-8-17/h4-7,14,18H,2-3,9-11H2,1H3/t14-/m0/s1
InChIKeySWKPSDRALAPOQK-AWEZNQCLSA-N
XLogP1.61
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]amino]propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 4302030
3-(3-hydroxypropylamino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 3720152
(3R)-3-(dodecylamino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 98158192
(3S)-3-(cyclopropylamino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 92693012
3-[3-(4-ethylpiperazin-1-yl)propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 2936264
(3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-butoxyphenyl)pyrrolidine-2,5-dione
CID 2273409
4-[2-[[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
CID 2869088
(3R)-3-(1-adamantylmethylamino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7236087
methyl 2-[[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate
CID 2872639
(3S)-1-(4-methoxyphenyl)-3-(3-methoxypropylamino)pyrrolidine-2,5-dione
CID 7471057
(3R)-1-(4-methoxyphenyl)-3-(3-methoxypropylamino)pyrrolidine-2,5-dione
CID 7471055
(3R)-3-(4-methylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7025063

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile?
The IUPAC name of 2-[[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile (CID 7013367) is 2-[[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile?
The canonical SMILES for 2-[[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile is CCCCOc1ccc(N2C(=O)C[C@H](NCC#N)C2=O)cc1.
What is the InChIKey of 2-[[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile?
The InChIKey is SWKPSDRALAPOQK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-2-3-10-22-13-6-4-12(5-7-13)19-15(20)11-14(16(19)21)18-9-8-17/h4-7,14,18H,2-3,9-11H2,1H3/t14-/m0/s1.
What are the key properties of 2-[[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile?
2-[[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile has a molecular weight of 301.35 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile is sourced from PubChem (CID 7013367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).