(3E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-morpholin-4-yl-2-oxoacetyl)hydrazinylidene]butanamide

C18H23ClN4O6 — CID 45034145

IUPAC(3E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-morpholin-4-yl-2-oxoacetyl)hydrazinylidene]butanamide
SMILESCOc1cc(NC(=O)C/C(C)=N/NC(=O)C(=O)N2CCOCC2)c(OC)cc1Cl
InChIInChI=1S/C18H23ClN4O6/c1-11(21-22-17(25)18(26)23-4-6-29-7-5-23)8-16(24)20-13-10-14(27-2)12(19)9-15(13)28-3/h9-10H,4-8H2,1-3H3,(H,20,24)(H,22,25)/b21-11+
InChIKeyGLRAJEOXZKJHRX-SRZZPIQSSA-N
MW426.86 g/mol
LogP1.04
Rot. Bonds6

About (3E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-morpholin-4-yl-2-oxoacetyl)hydrazinylidene]butanamide

(3E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-morpholin-4-yl-2-oxoacetyl)hydrazinylidene]butanamide (PubChem CID 45034145) has the molecular formula C18H23ClN4O6 and a molecular weight of 426.86 g/mol. Its IUPAC name is (3E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-morpholin-4-yl-2-oxoacetyl)hydrazinylidene]butanamide.

Molecular Properties

Compound Name(3E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-morpholin-4-yl-2-oxoacetyl)hydrazinylidene]butanamide
PubChem CID45034145
Molecular FormulaC18H23ClN4O6
Molecular Weight426.86 g/mol
Exact Mass426.13
IUPAC Name(3E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-morpholin-4-yl-2-oxoacetyl)hydrazinylidene]butanamide
SMILESCOc1cc(NC(=O)C/C(C)=N/NC(=O)C(=O)N2CCOCC2)c(OC)cc1Cl
InChIInChI=1S/C18H23ClN4O6/c1-11(21-22-17(25)18(26)23-4-6-29-7-5-23)8-16(24)20-13-10-14(27-2)12(19)9-15(13)28-3/h9-10H,4-8H2,1-3H3,(H,20,24)(H,22,25)/b21-11+
InChIKeyGLRAJEOXZKJHRX-SRZZPIQSSA-N
XLogP1.04
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxy-5-nitrophenyl)-3-[(2-oxo-2-piperidin-1-ylacetyl)hydrazinylidene]butanamide
CID 3758637
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-morpholin-4-ylphenyl)acetamide
CID 110427902
N-[[4-(5-chloro-2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide
CID 4216344
4-(4-acetylpiperazin-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-4-oxobutanamide
CID 9162779
N-(4-chloro-2,5-dimethoxyphenyl)-N'-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]oxamide
CID 4203158
2-(azepan-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 6469154
N-(2,4-dibromo-5-methoxyphenyl)-2-morpholin-4-yl-2-oxoacetamide
CID 134834184
2-acetamido-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 110687101
N-(3-chloro-4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropanamide
CID 108943532
N-(4-chloro-2,5-dimethoxyphenyl)-3-(2-oxo-1,3-oxazolidin-3-yl)propanamide
CID 110686963
1-acetyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-4-carboxamide
CID 6466145
N-(4-chloro-2,5-dimethoxyphenyl)-N'-(2,4,6-trimethylphenyl)propanediamide
CID 108954485

Frequently Asked Questions

What is the IUPAC name of (3E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-morpholin-4-yl-2-oxoacetyl)hydrazinylidene]butanamide?
The IUPAC name of (3E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-morpholin-4-yl-2-oxoacetyl)hydrazinylidene]butanamide (CID 45034145) is (3E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-morpholin-4-yl-2-oxoacetyl)hydrazinylidene]butanamide.
What is the SMILES notation for (3E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-morpholin-4-yl-2-oxoacetyl)hydrazinylidene]butanamide?
The canonical SMILES for (3E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-morpholin-4-yl-2-oxoacetyl)hydrazinylidene]butanamide is COc1cc(NC(=O)C/C(C)=N/NC(=O)C(=O)N2CCOCC2)c(OC)cc1Cl.
What is the InChIKey of (3E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-morpholin-4-yl-2-oxoacetyl)hydrazinylidene]butanamide?
The InChIKey is GLRAJEOXZKJHRX-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H23ClN4O6/c1-11(21-22-17(25)18(26)23-4-6-29-7-5-23)8-16(24)20-13-10-14(27-2)12(19)9-15(13)28-3/h9-10H,4-8H2,1-3H3,(H,20,24)(H,22,25)/b21-11+.
What are the key properties of (3E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-morpholin-4-yl-2-oxoacetyl)hydrazinylidene]butanamide?
(3E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-morpholin-4-yl-2-oxoacetyl)hydrazinylidene]butanamide has a molecular weight of 426.86 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-morpholin-4-yl-2-oxoacetyl)hydrazinylidene]butanamide is sourced from PubChem (CID 45034145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).