N-[1-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide

C19H20BrN3O5 — CID 135683737

IUPACN-[1-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)C(=O)N/N=C/c2cc(Br)c(O)c(OC)c2)cc1
InChIInChI=1S/C19H20BrN3O5/c1-11(22-19(26)13-4-6-14(27-2)7-5-13)18(25)23-21-10-12-8-15(20)17(24)16(9-12)28-3/h4-11,24H,1-3H3,(H,22,26)(H,23,25)/b21-10+
InChIKeyDIOVOHQBJABVPD-UFFVCSGVSA-N
MW450.29 g/mol
LogP2.44
Rot. Bonds7

About N-[1-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide

N-[1-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide (PubChem CID 135683737) has the molecular formula C19H20BrN3O5 and a molecular weight of 450.29 g/mol. Its IUPAC name is N-[1-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
PubChem CID135683737
Molecular FormulaC19H20BrN3O5
Molecular Weight450.29 g/mol
Exact Mass449.06
IUPAC NameN-[1-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)C(=O)N/N=C/c2cc(Br)c(O)c(OC)c2)cc1
InChIInChI=1S/C19H20BrN3O5/c1-11(22-19(26)13-4-6-14(27-2)7-5-13)18(25)23-21-10-12-8-15(20)17(24)16(9-12)28-3/h4-11,24H,1-3H3,(H,22,26)(H,23,25)/b21-10+
InChIKeyDIOVOHQBJABVPD-UFFVCSGVSA-N
XLogP2.44
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-methoxy-N-[1-oxo-1-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide
CID 4300570
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136919937
N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 5013948
N-[1-(2-benzylidenehydrazinyl)-1-oxopropan-2-yl]-4-methoxybenzamide
CID 3940668
N-[1-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 135613798
N-[1-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 3922997
N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 3268350
4-bromo-N-[1-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 71833539
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 137122703
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135683422
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 137122722
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 135604377

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[1-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide (CID 135683737) is N-[1-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC(C)C(=O)N/N=C/c2cc(Br)c(O)c(OC)c2)cc1.
What is the InChIKey of N-[1-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide?
The InChIKey is DIOVOHQBJABVPD-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H20BrN3O5/c1-11(22-19(26)13-4-6-14(27-2)7-5-13)18(25)23-21-10-12-8-15(20)17(24)16(9-12)28-3/h4-11,24H,1-3H3,(H,22,26)(H,23,25)/b21-10+.
What are the key properties of N-[1-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide?
N-[1-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide has a molecular weight of 450.29 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 135683737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).