N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide

C20H22BrN3O4 — CID 3722316

IUPACN-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
SMILESCOc1cc(C=NNC(=O)c2ccc(CN3CCOCC3)cc2)cc(Br)c1O
InChIInChI=1S/C20H22BrN3O4/c1-27-18-11-15(10-17(21)19(18)25)12-22-23-20(26)16-4-2-14(3-5-16)13-24-6-8-28-9-7-24/h2-5,10-12,25H,6-9,13H2,1H3,(H,23,26)
InChIKeyAZQNAFWZJNITJP-UHFFFAOYSA-N
MW448.32 g/mol
LogP2.76
Rot. Bonds6

About N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide

N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide (PubChem CID 3722316) has the molecular formula C20H22BrN3O4 and a molecular weight of 448.32 g/mol. Its IUPAC name is N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
PubChem CID3722316
Molecular FormulaC20H22BrN3O4
Molecular Weight448.32 g/mol
Exact Mass447.08
IUPAC NameN-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
SMILESCOc1cc(C=NNC(=O)c2ccc(CN3CCOCC3)cc2)cc(Br)c1O
InChIInChI=1S/C20H22BrN3O4/c1-27-18-11-15(10-17(21)19(18)25)12-22-23-20(26)16-4-2-14(3-5-16)13-24-6-8-28-9-7-24/h2-5,10-12,25H,6-9,13H2,1H3,(H,23,26)
InChIKeyAZQNAFWZJNITJP-UHFFFAOYSA-N
XLogP2.76
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 52.76
H-Bond Donors ≤ 52
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

N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136919937
4-(morpholin-4-ylmethyl)-N-[(Z)-[4-[(Z)-[[4-(morpholin-4-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
CID 98123916
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 124578511
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 137122703
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135479500
N-[(4-ethoxyphenyl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 3647150
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 135604377
4-(morpholin-4-ylmethyl)-N-[(3-phenoxyphenyl)methylideneamino]benzamide
CID 1361849
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 137068504
4-(aminomethyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 135691055
N-[4-[[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide
CID 135929951
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 1362638

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide?
The IUPAC name of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide (CID 3722316) is N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide.
What is the SMILES notation for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide?
The canonical SMILES for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide is COc1cc(C=NNC(=O)c2ccc(CN3CCOCC3)cc2)cc(Br)c1O.
What is the InChIKey of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide?
The InChIKey is AZQNAFWZJNITJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O4/c1-27-18-11-15(10-17(21)19(18)25)12-22-23-20(26)16-4-2-14(3-5-16)13-24-6-8-28-9-7-24/h2-5,10-12,25H,6-9,13H2,1H3,(H,23,26).
What are the key properties of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide?
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide has a molecular weight of 448.32 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 3722316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).