3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]propanamide

C20H24N4O4 — CID 166417864

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]propanamide
SMILESC#CCCC1(CCC(=O)NC2CCN(c3cc(OC)cc(OC)c3)C2=O)N=N1
InChIInChI=1S/C20H24N4O4/c1-4-5-8-20(22-23-20)9-6-18(25)21-17-7-10-24(19(17)26)14-11-15(27-2)13-16(12-14)28-3/h1,11-13,17H,5-10H2,2-3H3,(H,21,25)
InChIKeyWBSGMLLLFBGUJR-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.28
Rot. Bonds9

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]propanamide (PubChem CID 166417864) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]propanamide
PubChem CID166417864
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]propanamide
SMILESC#CCCC1(CCC(=O)NC2CCN(c3cc(OC)cc(OC)c3)C2=O)N=N1
InChIInChI=1S/C20H24N4O4/c1-4-5-8-20(22-23-20)9-6-18(25)21-17-7-10-24(19(17)26)14-11-15(27-2)13-16(12-14)28-3/h1,11-13,17H,5-10H2,2-3H3,(H,21,25)
InChIKeyWBSGMLLLFBGUJR-UHFFFAOYSA-N
XLogP2.28
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminophenyl)-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]acetamide
CID 119815353
3-(3-but-3-ynyldiazirin-3-yl)-N-(1-cyclohexyl-2-oxopyrrolidin-3-yl)propanamide
CID 146152941
2-(cyclopropylmethylamino)-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]acetamide;hydrochloride
CID 119815372
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide
CID 154783215
2-amino-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]-3-methoxypropanamide;hydrochloride
CID 120991674
N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]prop-2-enamide
CID 166406195
2-amino-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]pentanamide
CID 119341793
N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(methoxymethyl)piperidine-4-carboxamide
CID 120637992
4-(aminomethyl)-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide;hydrochloride
CID 119341784
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-hydroxy-5-methoxyphenyl)propan-2-yl]propanamide
CID 166418289
N-[(3S)-1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]cycloheptene-1-carboxamide
CID 99698621
N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]piperidine-2-carboxamide
CID 119341765

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]propanamide (CID 166417864) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]propanamide is C#CCCC1(CCC(=O)NC2CCN(c3cc(OC)cc(OC)c3)C2=O)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]propanamide?
The InChIKey is WBSGMLLLFBGUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-4-5-8-20(22-23-20)9-6-18(25)21-17-7-10-24(19(17)26)14-11-15(27-2)13-16(12-14)28-3/h1,11-13,17H,5-10H2,2-3H3,(H,21,25).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]propanamide has a molecular weight of 384.44 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]propanamide is sourced from PubChem (CID 166417864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).