1-[3-(4-methoxyphenyl)but-2-enoyl]-N-methylpyrrolidine-2-carboxamide

C17H22N2O3 — CID 71977699

IUPAC1-[3-(4-methoxyphenyl)but-2-enoyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1C(=O)C=C(C)c1ccc(OC)cc1
InChIInChI=1S/C17H22N2O3/c1-12(13-6-8-14(22-3)9-7-13)11-16(20)19-10-4-5-15(19)17(21)18-2/h6-9,11,15H,4-5,10H2,1-3H3,(H,18,21)
InChIKeyINSLARWOHAHMHB-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.84
Rot. Bonds4

About 1-[3-(4-methoxyphenyl)but-2-enoyl]-N-methylpyrrolidine-2-carboxamide

1-[3-(4-methoxyphenyl)but-2-enoyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 71977699) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)but-2-enoyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)but-2-enoyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID71977699
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name1-[3-(4-methoxyphenyl)but-2-enoyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1C(=O)C=C(C)c1ccc(OC)cc1
InChIInChI=1S/C17H22N2O3/c1-12(13-6-8-14(22-3)9-7-13)11-16(20)19-10-4-5-15(19)17(21)18-2/h6-9,11,15H,4-5,10H2,1-3H3,(H,18,21)
InChIKeyINSLARWOHAHMHB-UHFFFAOYSA-N
XLogP1.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-methoxyphenyl)-2-oxoethyl]-N-methylpyrrolidine-2-carboxamide
CID 62030100
2-N-(4-acetylphenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 43814291
1-(4-amino-2-methylpiperidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one
CID 126779850
(2S)-1-N-[(6-methoxynaphthalen-2-yl)methyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 97209324
1-(3-aminopyrrolidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one
CID 126790082
methyl 2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 115606581
3-(4-methoxyphenyl)-1-(2-methylpiperazin-1-yl)but-2-en-1-one
CID 126766989
(2R)-2-N-(4-acetamidophenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468944
(2S)-1-(4-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 110867482
1-but-2-enoyl-N-methylpyrrolidine-2-carboxamide
CID 78943698
N-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]formamide
CID 174675557
3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 126789943

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)but-2-enoyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-(4-methoxyphenyl)but-2-enoyl]-N-methylpyrrolidine-2-carboxamide (CID 71977699) is 1-[3-(4-methoxyphenyl)but-2-enoyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)but-2-enoyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-(4-methoxyphenyl)but-2-enoyl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)C1CCCN1C(=O)C=C(C)c1ccc(OC)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)but-2-enoyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is INSLARWOHAHMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-12(13-6-8-14(22-3)9-7-13)11-16(20)19-10-4-5-15(19)17(21)18-2/h6-9,11,15H,4-5,10H2,1-3H3,(H,18,21).
What are the key properties of 1-[3-(4-methoxyphenyl)but-2-enoyl]-N-methylpyrrolidine-2-carboxamide?
1-[3-(4-methoxyphenyl)but-2-enoyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 302.37 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)but-2-enoyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 71977699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).