2,4-dichloro-N-[1-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

C20H21Cl2N3O4 — CID 3436984

IUPAC2,4-dichloro-N-[1-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1cc(C=NNC(=O)C(NC(=O)c2ccc(Cl)cc2Cl)C(C)C)ccc1O
InChIInChI=1S/C20H21Cl2N3O4/c1-11(2)18(24-19(27)14-6-5-13(21)9-15(14)22)20(28)25-23-10-12-4-7-16(26)17(8-12)29-3/h4-11,18,26H,1-3H3,(H,24,27)(H,25,28)
InChIKeyKGHOUSKPIWHYSN-UHFFFAOYSA-N
MW438.31 g/mol
LogP3.61
Rot. Bonds7

About 2,4-dichloro-N-[1-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

2,4-dichloro-N-[1-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 3436984) has the molecular formula C20H21Cl2N3O4 and a molecular weight of 438.31 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID3436984
Molecular FormulaC20H21Cl2N3O4
Molecular Weight438.31 g/mol
Exact Mass437.09
IUPAC Name2,4-dichloro-N-[1-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1cc(C=NNC(=O)C(NC(=O)c2ccc(Cl)cc2Cl)C(C)C)ccc1O
InChIInChI=1S/C20H21Cl2N3O4/c1-11(2)18(24-19(27)14-6-5-13(21)9-15(14)22)20(28)25-23-10-12-4-7-16(26)17(8-12)29-3/h4-11,18,26H,1-3H3,(H,24,27)(H,25,28)
InChIKeyKGHOUSKPIWHYSN-UHFFFAOYSA-N
XLogP3.61
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

2,4-dichloro-N-[1-[(2Z)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 6185241
2,4-dichloro-N-[1-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3483697
2,4-dichloro-N-[3-methyl-1-oxo-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]butan-2-yl]benzamide
CID 4277524
N-[1-[2-[(3-bromophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 3661871
2,4-dichloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 6036717
N-[1-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 6179235
N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 135715707
4-chloro-N-[1-[2-[(3-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3255247
2,4-dichloro-N-[(3-chloro-4-methoxyphenyl)methylideneamino]benzamide
CID 3849495
(2S)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136757836
(2S)-2-[(2,2-diphenylacetyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylbutanamide
CID 136720882
2,4-dichloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3367369

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[1-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 3436984) is 2,4-dichloro-N-[1-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[1-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is COc1cc(C=NNC(=O)C(NC(=O)c2ccc(Cl)cc2Cl)C(C)C)ccc1O.
What is the InChIKey of 2,4-dichloro-N-[1-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is KGHOUSKPIWHYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O4/c1-11(2)18(24-19(27)14-6-5-13(21)9-15(14)22)20(28)25-23-10-12-4-7-16(26)17(8-12)29-3/h4-11,18,26H,1-3H3,(H,24,27)(H,25,28).
What are the key properties of 2,4-dichloro-N-[1-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
2,4-dichloro-N-[1-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 438.31 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[1-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 3436984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).