(3S)-N'-[2-(2,6-dimethylphenoxy)acetyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide

C23H27N3O5 — CID 7910973

IUPAC(3S)-N'-[2-(2,6-dimethylphenoxy)acetyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCCOc1ccc(N2C[C@@H](C(=O)NNC(=O)COc3c(C)cccc3C)CC2=O)cc1
InChIInChI=1S/C23H27N3O5/c1-4-30-19-10-8-18(9-11-19)26-13-17(12-21(26)28)23(29)25-24-20(27)14-31-22-15(2)6-5-7-16(22)3/h5-11,17H,4,12-14H2,1-3H3,(H,24,27)(H,25,29)/t17-/m0/s1
InChIKeyQFJBIHRXDJMUFE-KRWDZBQOSA-N
MW425.49 g/mol
LogP2.28
Rot. Bonds7

About (3S)-N'-[2-(2,6-dimethylphenoxy)acetyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide

(3S)-N'-[2-(2,6-dimethylphenoxy)acetyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide (PubChem CID 7910973) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is (3S)-N'-[2-(2,6-dimethylphenoxy)acetyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-N'-[2-(2,6-dimethylphenoxy)acetyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide
PubChem CID7910973
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name(3S)-N'-[2-(2,6-dimethylphenoxy)acetyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCCOc1ccc(N2C[C@@H](C(=O)NNC(=O)COc3c(C)cccc3C)CC2=O)cc1
InChIInChI=1S/C23H27N3O5/c1-4-30-19-10-8-18(9-11-19)26-13-17(12-21(26)28)23(29)25-24-20(27)14-31-22-15(2)6-5-7-16(22)3/h5-11,17H,4,12-14H2,1-3H3,(H,24,27)(H,25,29)/t17-/m0/s1
InChIKeyQFJBIHRXDJMUFE-KRWDZBQOSA-N
XLogP2.28
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(4-ethoxyphenyl)-N'-[2-(4-fluorophenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide
CID 7910780
(3R)-1-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 7477557
(3S)-1-(4-ethoxyphenyl)-N'-(furan-2-carbonyl)-5-oxopyrrolidine-3-carbohydrazide
CID 26856151
1-(4-ethoxyphenyl)-N-[2-(2-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 18189998
1-(4-chlorophenyl)-N'-(4-ethoxybenzoyl)-5-oxopyrrolidine-3-carbohydrazide
CID 55835061
1-(3,4-dimethoxyphenyl)-N'-[2-(2-ethoxyphenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide
CID 55573433
(3R)-1-(4-ethoxyphenyl)-5-oxo-N'-[(E)-4-oxo-4-phenylbut-2-en-2-yl]pyrrolidine-3-carbohydrazide
CID 7102804
(3S)-N-(3-chloro-4-methylphenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1330971
(3S)-1-(4-ethoxyphenyl)-N'-(3-nitrobenzoyl)-5-oxopyrrolidine-3-carbohydrazide
CID 26534205
(3R)-1-(4-ethoxyphenyl)-N-naphthalen-2-yl-5-oxopyrrolidine-3-carboxamide
CID 1088301
(3S)-1-(4-ethoxyphenyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1072645
N-(4-acetamidophenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3342359

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[2-(2,6-dimethylphenoxy)acetyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide?
The IUPAC name of (3S)-N'-[2-(2,6-dimethylphenoxy)acetyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide (CID 7910973) is (3S)-N'-[2-(2,6-dimethylphenoxy)acetyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide.
What is the SMILES notation for (3S)-N'-[2-(2,6-dimethylphenoxy)acetyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide?
The canonical SMILES for (3S)-N'-[2-(2,6-dimethylphenoxy)acetyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide is CCOc1ccc(N2C[C@@H](C(=O)NNC(=O)COc3c(C)cccc3C)CC2=O)cc1.
What is the InChIKey of (3S)-N'-[2-(2,6-dimethylphenoxy)acetyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide?
The InChIKey is QFJBIHRXDJMUFE-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-4-30-19-10-8-18(9-11-19)26-13-17(12-21(26)28)23(29)25-24-20(27)14-31-22-15(2)6-5-7-16(22)3/h5-11,17H,4,12-14H2,1-3H3,(H,24,27)(H,25,29)/t17-/m0/s1.
What are the key properties of (3S)-N'-[2-(2,6-dimethylphenoxy)acetyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide?
(3S)-N'-[2-(2,6-dimethylphenoxy)acetyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide has a molecular weight of 425.49 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-[2-(2,6-dimethylphenoxy)acetyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide is sourced from PubChem (CID 7910973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).