N-[(3,4-dihydroxyphenyl)methyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

C20H22N2O4 — CID 136521380

IUPACN-[(3,4-dihydroxyphenyl)methyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(O)c(O)c1)C1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C20H22N2O4/c23-17-9-8-15(11-18(17)24)13-21-20(26)16-7-4-10-22(16)19(25)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,16,23-24H,4,7,10,12-13H2,(H,21,26)
InChIKeyKNZAYRCVRCGAIF-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.95
Rot. Bonds5

About N-[(3,4-dihydroxyphenyl)methyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

N-[(3,4-dihydroxyphenyl)methyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (PubChem CID 136521380) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[(3,4-dihydroxyphenyl)methyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dihydroxyphenyl)methyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
PubChem CID136521380
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC NameN-[(3,4-dihydroxyphenyl)methyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(O)c(O)c1)C1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C20H22N2O4/c23-17-9-8-15(11-18(17)24)13-21-20(26)16-7-4-10-22(16)19(25)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,16,23-24H,4,7,10,12-13H2,(H,21,26)
InChIKeyKNZAYRCVRCGAIF-UHFFFAOYSA-N
XLogP1.95
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 119353518
1-(2-phenylacetyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 47720144
(2S)-N-(2-hydroxyphenyl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 95216209
N-(2-hydroxyphenyl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47923867
N-cyclopropyl-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47164597
N'-(2-hydroxybenzoyl)-1-(2-phenylacetyl)pyrrolidine-2-carbohydrazide
CID 47923812
N-benzyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170418185
(2S)-N-[(4-chlorophenyl)methyl]-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
CID 146357876
N-benzyl-1-[2-(5-methyl-1,2-oxazol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 110625854
(2R)-N-cycloheptyl-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 95190248
(2S)-N-benzyl-1-pentanoylpyrrolidine-2-carboxamide
CID 110286101
(2S)-N-benzyl-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139302

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dihydroxyphenyl)methyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[(3,4-dihydroxyphenyl)methyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (CID 136521380) is N-[(3,4-dihydroxyphenyl)methyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(3,4-dihydroxyphenyl)methyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(3,4-dihydroxyphenyl)methyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is O=C(NCc1ccc(O)c(O)c1)C1CCCN1C(=O)Cc1ccccc1.
What is the InChIKey of N-[(3,4-dihydroxyphenyl)methyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is KNZAYRCVRCGAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c23-17-9-8-15(11-18(17)24)13-21-20(26)16-7-4-10-22(16)19(25)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,16,23-24H,4,7,10,12-13H2,(H,21,26).
What are the key properties of N-[(3,4-dihydroxyphenyl)methyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
N-[(3,4-dihydroxyphenyl)methyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dihydroxyphenyl)methyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 136521380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).