2-N-(2-methoxyethyl)-1-N-[(4-methylphenyl)methyl]-4-phenoxypyrrolidine-1,2-dicarboxamide

C23H29N3O4 — CID 171142116

IUPAC2-N-(2-methoxyethyl)-1-N-[(4-methylphenyl)methyl]-4-phenoxypyrrolidine-1,2-dicarboxamide
SMILESCOCCNC(=O)C1CC(Oc2ccccc2)CN1C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C23H29N3O4/c1-17-8-10-18(11-9-17)15-25-23(28)26-16-20(30-19-6-4-3-5-7-19)14-21(26)22(27)24-12-13-29-2/h3-11,20-21H,12-16H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyPBBUDKBVZQVBSY-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.49
Rot. Bonds8

About 2-N-(2-methoxyethyl)-1-N-[(4-methylphenyl)methyl]-4-phenoxypyrrolidine-1,2-dicarboxamide

2-N-(2-methoxyethyl)-1-N-[(4-methylphenyl)methyl]-4-phenoxypyrrolidine-1,2-dicarboxamide (PubChem CID 171142116) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-N-(2-methoxyethyl)-1-N-[(4-methylphenyl)methyl]-4-phenoxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-(2-methoxyethyl)-1-N-[(4-methylphenyl)methyl]-4-phenoxypyrrolidine-1,2-dicarboxamide
PubChem CID171142116
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name2-N-(2-methoxyethyl)-1-N-[(4-methylphenyl)methyl]-4-phenoxypyrrolidine-1,2-dicarboxamide
SMILESCOCCNC(=O)C1CC(Oc2ccccc2)CN1C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C23H29N3O4/c1-17-8-10-18(11-9-17)15-25-23(28)26-16-20(30-19-6-4-3-5-7-19)14-21(26)22(27)24-12-13-29-2/h3-11,20-21H,12-16H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyPBBUDKBVZQVBSY-UHFFFAOYSA-N
XLogP2.49
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-1-N-ethyl-2-N-(2-methoxyethyl)-4-phenoxypyrrolidine-1,2-dicarboxamide
CID 110198415
(2R,4S)-N-(2-methoxyethyl)-4-phenoxy-1-propanoylpyrrolidine-2-carboxamide
CID 110196958
(2R,4S)-1-N-[(4-methoxyphenyl)methyl]-2-N-methyl-4-phenoxypyrrolidine-1,2-dicarboxamide
CID 110196892
N-(2-methoxyethyl)-1-(5-methylpyrazine-2-carbonyl)-4-phenoxypyrrolidine-2-carboxamide
CID 171142100
(2S,4S)-1-(2-cyclohexylacetyl)-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide
CID 110198380
(2S,4S)-N-(2-methoxyethyl)-1-(2-methylpyrazole-3-carbonyl)-4-phenoxypyrrolidine-2-carboxamide
CID 110198401
N-(2-methoxyethyl)-1-(1-methylpyrrole-2-carbonyl)-4-phenoxypyrrolidine-2-carboxamide
CID 171142108
(2R,4S)-2-N-(2-methoxyethyl)-1-N-phenyl-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide
CID 110197058
(2R,4S)-2-N-(2-methoxyethyl)-1-N-propyl-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide
CID 110197066
(2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-methoxyethyl)-4-phenoxypyrrolidine-1,2-dicarboxamide
CID 110196943
(2R,4S)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide
CID 110196927
(2S,4S)-1-[2-(2-methoxyethoxy)acetyl]-N-methyl-4-phenoxypyrrolidine-2-carboxamide
CID 110198236

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxyethyl)-1-N-[(4-methylphenyl)methyl]-4-phenoxypyrrolidine-1,2-dicarboxamide?
The IUPAC name of 2-N-(2-methoxyethyl)-1-N-[(4-methylphenyl)methyl]-4-phenoxypyrrolidine-1,2-dicarboxamide (CID 171142116) is 2-N-(2-methoxyethyl)-1-N-[(4-methylphenyl)methyl]-4-phenoxypyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 2-N-(2-methoxyethyl)-1-N-[(4-methylphenyl)methyl]-4-phenoxypyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 2-N-(2-methoxyethyl)-1-N-[(4-methylphenyl)methyl]-4-phenoxypyrrolidine-1,2-dicarboxamide is COCCNC(=O)C1CC(Oc2ccccc2)CN1C(=O)NCc1ccc(C)cc1.
What is the InChIKey of 2-N-(2-methoxyethyl)-1-N-[(4-methylphenyl)methyl]-4-phenoxypyrrolidine-1,2-dicarboxamide?
The InChIKey is PBBUDKBVZQVBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-17-8-10-18(11-9-17)15-25-23(28)26-16-20(30-19-6-4-3-5-7-19)14-21(26)22(27)24-12-13-29-2/h3-11,20-21H,12-16H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 2-N-(2-methoxyethyl)-1-N-[(4-methylphenyl)methyl]-4-phenoxypyrrolidine-1,2-dicarboxamide?
2-N-(2-methoxyethyl)-1-N-[(4-methylphenyl)methyl]-4-phenoxypyrrolidine-1,2-dicarboxamide has a molecular weight of 411.50 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methoxyethyl)-1-N-[(4-methylphenyl)methyl]-4-phenoxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 171142116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).