1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide

C26H30N2O4 — CID 60588943

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide
SMILESC#CCN(Cc1ccc(C)cc1)C(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C26H30N2O4/c1-5-13-28(17-21-8-6-19(2)7-9-21)26(30)22-16-25(29)27(18-22)14-12-20-10-11-23(31-3)24(15-20)32-4/h1,6-11,15,22H,12-14,16-18H2,2-4H3
InChIKeyQWPQBXWYNHHFTO-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.07
Rot. Bonds9

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide

1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide (PubChem CID 60588943) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide
PubChem CID60588943
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide
SMILESC#CCN(Cc1ccc(C)cc1)C(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C26H30N2O4/c1-5-13-28(17-21-8-6-19(2)7-9-21)26(30)22-16-25(29)27(18-22)14-12-20-10-11-23(31-3)24(15-20)32-4/h1,6-11,15,22H,12-14,16-18H2,2-4H3
InChIKeyQWPQBXWYNHHFTO-UHFFFAOYSA-N
XLogP3.07
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-N,N-bis(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 55348796
2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]-ethylamino]acetic acid
CID 119206525
N-[(4-bromophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 112790138
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43010153
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42655350
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51154053
(3S)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 34279688
(3R)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 34279695
N-[(2S)-1-aminopropan-2-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 120505511
1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20990714
methyl 1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693183

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide (CID 60588943) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide is C#CCN(Cc1ccc(C)cc1)C(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide?
The InChIKey is QWPQBXWYNHHFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-5-13-28(17-21-8-6-19(2)7-9-21)26(30)22-16-25(29)27(18-22)14-12-20-10-11-23(31-3)24(15-20)32-4/h1,6-11,15,22H,12-14,16-18H2,2-4H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 3.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide is sourced from PubChem (CID 60588943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).