N-[1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide

C23H28ClN3O4 — CID 24658052

IUPACN-[1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
SMILESCc1cc(OCc2ccc(C(=O)NNC(=O)C(C)NC(=O)C(C)(C)C)cc2)ccc1Cl
InChIInChI=1S/C23H28ClN3O4/c1-14-12-18(10-11-19(14)24)31-13-16-6-8-17(9-7-16)21(29)27-26-20(28)15(2)25-22(30)23(3,4)5/h6-12,15H,13H2,1-5H3,(H,25,30)(H,26,28)(H,27,29)
InChIKeyNFNAJSVTOMHPTH-UHFFFAOYSA-N
MW445.95 g/mol
LogP3.54
Rot. Bonds6

About N-[1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide

N-[1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide (PubChem CID 24658052) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is N-[1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
PubChem CID24658052
Molecular FormulaC23H28ClN3O4
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC NameN-[1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
SMILESCc1cc(OCc2ccc(C(=O)NNC(=O)C(C)NC(=O)C(C)(C)C)cc2)ccc1Cl
InChIInChI=1S/C23H28ClN3O4/c1-14-12-18(10-11-19(14)24)31-13-16-6-8-17(9-7-16)21(29)27-26-20(28)15(2)25-22(30)23(3,4)5/h6-12,15H,13H2,1-5H3,(H,25,30)(H,26,28)(H,27,29)
InChIKeyNFNAJSVTOMHPTH-UHFFFAOYSA-N
XLogP3.54
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 53.54
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

N-[(2S)-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24537804
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]pyridine-2-carbohydrazide
CID 24537801
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]-2-fluorobenzohydrazide
CID 18289024
1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-(2-methoxyethyl)thiourea
CID 8626240
1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-cyclopropylthiourea
CID 8626251
N-[3-[[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]carbamoyl]phenyl]methanesulfonamide
CID 31322107
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]-1-methyl-2-oxoquinoline-4-carbohydrazide
CID 55756044
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-3,3,3-trifluoropropylideneamino]benzamide
CID 19586029
N-[3-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-3-oxopropyl]thiophene-3-carboxamide
CID 30458940
4-tert-butyl-N-[(2S)-1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 55944327
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]-6-morpholin-4-ylpyridine-3-carbohydrazide
CID 24606049
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-4-(2-methoxyethoxy)benzohydrazide
CID 17353570

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide (CID 24658052) is N-[1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide is Cc1cc(OCc2ccc(C(=O)NNC(=O)C(C)NC(=O)C(C)(C)C)cc2)ccc1Cl.
What is the InChIKey of N-[1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide?
The InChIKey is NFNAJSVTOMHPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4/c1-14-12-18(10-11-19(14)24)31-13-16-6-8-17(9-7-16)21(29)27-26-20(28)15(2)25-22(30)23(3,4)5/h6-12,15H,13H2,1-5H3,(H,25,30)(H,26,28)(H,27,29).
What are the key properties of N-[1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide?
N-[1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide has a molecular weight of 445.95 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 24658052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).