(2R)-2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(4-methylphenyl)-2-phenylacetamide

C23H21N3O4 — CID 8761063

IUPAC(2R)-2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(4-methylphenyl)-2-phenylacetamide
SMILESCc1ccc(NC(=O)[C@H](NNC(=O)c2ccc3c(c2)OCO3)c2ccccc2)cc1
InChIInChI=1S/C23H21N3O4/c1-15-7-10-18(11-8-15)24-23(28)21(16-5-3-2-4-6-16)25-26-22(27)17-9-12-19-20(13-17)30-14-29-19/h2-13,21,25H,14H2,1H3,(H,24,28)(H,26,27)/t21-/m1/s1
InChIKeyXROHFVBZPPOOSK-OAQYLSRUSA-N
MW403.44 g/mol
LogP3.34
Rot. Bonds6

About (2R)-2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(4-methylphenyl)-2-phenylacetamide

(2R)-2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(4-methylphenyl)-2-phenylacetamide (PubChem CID 8761063) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is (2R)-2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(4-methylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(4-methylphenyl)-2-phenylacetamide
PubChem CID8761063
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name(2R)-2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(4-methylphenyl)-2-phenylacetamide
SMILESCc1ccc(NC(=O)[C@H](NNC(=O)c2ccc3c(c2)OCO3)c2ccccc2)cc1
InChIInChI=1S/C23H21N3O4/c1-15-7-10-18(11-8-15)24-23(28)21(16-5-3-2-4-6-16)25-26-22(27)17-9-12-19-20(13-17)30-14-29-19/h2-13,21,25H,14H2,1H3,(H,24,28)(H,26,27)/t21-/m1/s1
InChIKeyXROHFVBZPPOOSK-OAQYLSRUSA-N
XLogP3.34
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 4792726
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2646710
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)-2-phenylacetamide
CID 8934021
N-[4-[(2-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 112982029
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2646834
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556565
N-[4-[(4-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 112982174
(2R)-N-(4-methylphenyl)-2-phenyl-2-[2-(pyridine-2-carbonyl)hydrazinyl]acetamide
CID 26613385
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
CID 2565303
N-[(1S)-2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxo-1-phenylethyl]thiophene-2-carboxamide
CID 31057380
N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 969062

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(4-methylphenyl)-2-phenylacetamide?
The IUPAC name of (2R)-2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(4-methylphenyl)-2-phenylacetamide (CID 8761063) is (2R)-2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(4-methylphenyl)-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(4-methylphenyl)-2-phenylacetamide?
The canonical SMILES for (2R)-2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(4-methylphenyl)-2-phenylacetamide is Cc1ccc(NC(=O)[C@H](NNC(=O)c2ccc3c(c2)OCO3)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(4-methylphenyl)-2-phenylacetamide?
The InChIKey is XROHFVBZPPOOSK-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-15-7-10-18(11-8-15)24-23(28)21(16-5-3-2-4-6-16)25-26-22(27)17-9-12-19-20(13-17)30-14-29-19/h2-13,21,25H,14H2,1H3,(H,24,28)(H,26,27)/t21-/m1/s1.
What are the key properties of (2R)-2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(4-methylphenyl)-2-phenylacetamide?
(2R)-2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(4-methylphenyl)-2-phenylacetamide has a molecular weight of 403.44 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(4-methylphenyl)-2-phenylacetamide is sourced from PubChem (CID 8761063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).