N-benzyl-4-[2-[2-(2,5-dimethylphenoxy)propanoyl]hydrazinyl]-4-oxobutanamide

C22H27N3O4 — CID 4945000

IUPACN-benzyl-4-[2-[2-(2,5-dimethylphenoxy)propanoyl]hydrazinyl]-4-oxobutanamide
SMILESCc1ccc(C)c(OC(C)C(=O)NNC(=O)CCC(=O)NCc2ccccc2)c1
InChIInChI=1S/C22H27N3O4/c1-15-9-10-16(2)19(13-15)29-17(3)22(28)25-24-21(27)12-11-20(26)23-14-18-7-5-4-6-8-18/h4-10,13,17H,11-12,14H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyPFGFLTMMVNJRDP-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.31
Rot. Bonds8

About N-benzyl-4-[2-[2-(2,5-dimethylphenoxy)propanoyl]hydrazinyl]-4-oxobutanamide

N-benzyl-4-[2-[2-(2,5-dimethylphenoxy)propanoyl]hydrazinyl]-4-oxobutanamide (PubChem CID 4945000) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-benzyl-4-[2-[2-(2,5-dimethylphenoxy)propanoyl]hydrazinyl]-4-oxobutanamide.

Molecular Properties

Compound NameN-benzyl-4-[2-[2-(2,5-dimethylphenoxy)propanoyl]hydrazinyl]-4-oxobutanamide
PubChem CID4945000
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC NameN-benzyl-4-[2-[2-(2,5-dimethylphenoxy)propanoyl]hydrazinyl]-4-oxobutanamide
SMILESCc1ccc(C)c(OC(C)C(=O)NNC(=O)CCC(=O)NCc2ccccc2)c1
InChIInChI=1S/C22H27N3O4/c1-15-9-10-16(2)19(13-15)29-17(3)22(28)25-24-21(27)12-11-20(26)23-14-18-7-5-4-6-8-18/h4-10,13,17H,11-12,14H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyPFGFLTMMVNJRDP-UHFFFAOYSA-N
XLogP2.31
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-(2,5-dimethylphenoxy)propanoyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 4945001
2-(2,5-dimethylphenoxy)-N-[(3-methylphenyl)methyl]propanamide
CID 53282908
N-benzyl-4-oxo-4-[2-[2-(4-propan-2-ylphenoxy)propanoyl]hydrazinyl]butanamide
CID 4953845
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-phenoxypropanehydrazide
CID 3473295
N-benzyl-3-[2-(2,5-dimethylphenoxy)propanoylamino]benzamide
CID 43887128
N'-[2-(2-chlorophenoxy)acetyl]-2-(2,5-dimethylphenoxy)propanehydrazide
CID 4945053
(2R)-2-(2,5-dimethylphenoxy)-N-phenylpropanamide
CID 7379538
4-(2,4-dichlorophenoxy)-N'-[2-(2,5-dimethylphenoxy)propanoyl]butanehydrazide
CID 4945005
2-(2,5-dimethylphenoxy)-N-[6-[2-(2,5-dimethylphenoxy)propanoylamino]hexyl]propanamide
CID 4945104
N-(2,4-dimethylphenyl)-4-oxo-4-[2-(2-phenoxypropanoyl)hydrazinyl]butanamide
CID 4940056
[1-(benzylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 42968779
(2R)-2-(2,5-dimethylphenoxy)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]propanamide
CID 95045989

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-[2-(2,5-dimethylphenoxy)propanoyl]hydrazinyl]-4-oxobutanamide?
The IUPAC name of N-benzyl-4-[2-[2-(2,5-dimethylphenoxy)propanoyl]hydrazinyl]-4-oxobutanamide (CID 4945000) is N-benzyl-4-[2-[2-(2,5-dimethylphenoxy)propanoyl]hydrazinyl]-4-oxobutanamide.
What is the SMILES notation for N-benzyl-4-[2-[2-(2,5-dimethylphenoxy)propanoyl]hydrazinyl]-4-oxobutanamide?
The canonical SMILES for N-benzyl-4-[2-[2-(2,5-dimethylphenoxy)propanoyl]hydrazinyl]-4-oxobutanamide is Cc1ccc(C)c(OC(C)C(=O)NNC(=O)CCC(=O)NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-4-[2-[2-(2,5-dimethylphenoxy)propanoyl]hydrazinyl]-4-oxobutanamide?
The InChIKey is PFGFLTMMVNJRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-15-9-10-16(2)19(13-15)29-17(3)22(28)25-24-21(27)12-11-20(26)23-14-18-7-5-4-6-8-18/h4-10,13,17H,11-12,14H2,1-3H3,(H,23,26)(H,24,27)(H,25,28).
What are the key properties of N-benzyl-4-[2-[2-(2,5-dimethylphenoxy)propanoyl]hydrazinyl]-4-oxobutanamide?
N-benzyl-4-[2-[2-(2,5-dimethylphenoxy)propanoyl]hydrazinyl]-4-oxobutanamide has a molecular weight of 397.48 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-[2-(2,5-dimethylphenoxy)propanoyl]hydrazinyl]-4-oxobutanamide is sourced from PubChem (CID 4945000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).