N-(3-chloro-2-methylphenyl)-4-[2-(4-ethoxybenzoyl)hydrazinyl]-4-oxobutanamide

C20H22ClN3O4 — CID 4948709

IUPACN-(3-chloro-2-methylphenyl)-4-[2-(4-ethoxybenzoyl)hydrazinyl]-4-oxobutanamide
SMILESCCOc1ccc(C(=O)NNC(=O)CCC(=O)Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C20H22ClN3O4/c1-3-28-15-9-7-14(8-10-15)20(27)24-23-19(26)12-11-18(25)22-17-6-4-5-16(21)13(17)2/h4-10H,3,11-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyCQISKFUMPBILMF-UHFFFAOYSA-N
MW403.87 g/mol
LogP3.23
Rot. Bonds7

About N-(3-chloro-2-methylphenyl)-4-[2-(4-ethoxybenzoyl)hydrazinyl]-4-oxobutanamide

N-(3-chloro-2-methylphenyl)-4-[2-(4-ethoxybenzoyl)hydrazinyl]-4-oxobutanamide (PubChem CID 4948709) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-[2-(4-ethoxybenzoyl)hydrazinyl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-4-[2-(4-ethoxybenzoyl)hydrazinyl]-4-oxobutanamide
PubChem CID4948709
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC NameN-(3-chloro-2-methylphenyl)-4-[2-(4-ethoxybenzoyl)hydrazinyl]-4-oxobutanamide
SMILESCCOc1ccc(C(=O)NNC(=O)CCC(=O)Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C20H22ClN3O4/c1-3-28-15-9-7-14(8-10-15)20(27)24-23-19(26)12-11-18(25)22-17-6-4-5-16(21)13(17)2/h4-10H,3,11-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyCQISKFUMPBILMF-UHFFFAOYSA-N
XLogP3.23
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.23
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-(4-chlorobenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 3511916
N-(2-chlorophenyl)-4-[2-[4-(2-ethoxyethoxy)benzoyl]hydrazinyl]-4-oxobutanamide
CID 17112771
4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 4501866
N-(3-chloro-2-methylphenyl)-4-oxo-4-[2-[2-(4-phenylphenoxy)acetyl]hydrazinyl]butanamide
CID 4512967
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
4-[2-(5-bromo-2-ethoxybenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 17353033
4-[2-[4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamoyl]benzoyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
CID 5120993
4-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 3550722
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 28561396
4-(4-acetylphenoxy)-N-(3-chloro-2-methylphenyl)butanamide
CID 2666396
ethyl 4-[2-(4-ethoxybenzoyl)hydrazinyl]-4-oxobutanoate
CID 9086442
N-(3-acetamido-2-methylphenyl)-4-(4-ethoxyphenyl)-4-oxobutanamide
CID 134019287

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-4-[2-(4-ethoxybenzoyl)hydrazinyl]-4-oxobutanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-4-[2-(4-ethoxybenzoyl)hydrazinyl]-4-oxobutanamide (CID 4948709) is N-(3-chloro-2-methylphenyl)-4-[2-(4-ethoxybenzoyl)hydrazinyl]-4-oxobutanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-[2-(4-ethoxybenzoyl)hydrazinyl]-4-oxobutanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-[2-(4-ethoxybenzoyl)hydrazinyl]-4-oxobutanamide is CCOc1ccc(C(=O)NNC(=O)CCC(=O)Nc2cccc(Cl)c2C)cc1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-[2-(4-ethoxybenzoyl)hydrazinyl]-4-oxobutanamide?
The InChIKey is CQISKFUMPBILMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-3-28-15-9-7-14(8-10-15)20(27)24-23-19(26)12-11-18(25)22-17-6-4-5-16(21)13(17)2/h4-10H,3,11-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of N-(3-chloro-2-methylphenyl)-4-[2-(4-ethoxybenzoyl)hydrazinyl]-4-oxobutanamide?
N-(3-chloro-2-methylphenyl)-4-[2-(4-ethoxybenzoyl)hydrazinyl]-4-oxobutanamide has a molecular weight of 403.87 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-4-[2-(4-ethoxybenzoyl)hydrazinyl]-4-oxobutanamide is sourced from PubChem (CID 4948709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).