N-[1-[2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

C22H26BrN3O3 — CID 3356682

IUPACN-[1-[2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCCCOc1ccc(Br)cc1C=NNC(=O)C(NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C22H26BrN3O3/c1-4-12-29-19-11-10-18(23)13-17(19)14-24-26-22(28)20(15(2)3)25-21(27)16-8-6-5-7-9-16/h5-11,13-15,20H,4,12H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyZGVSMQHQCRXEHA-UHFFFAOYSA-N
MW460.37 g/mol
LogP4.14
Rot. Bonds9

About N-[1-[2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

N-[1-[2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 3356682) has the molecular formula C22H26BrN3O3 and a molecular weight of 460.37 g/mol. Its IUPAC name is N-[1-[2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID3356682
Molecular FormulaC22H26BrN3O3
Molecular Weight460.37 g/mol
Exact Mass459.12
IUPAC NameN-[1-[2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCCCOc1ccc(Br)cc1C=NNC(=O)C(NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C22H26BrN3O3/c1-4-12-29-19-11-10-18(23)13-17(19)14-24-26-22(28)20(15(2)3)25-21(27)16-8-6-5-7-9-16/h5-11,13-15,20H,4,12H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyZGVSMQHQCRXEHA-UHFFFAOYSA-N
XLogP4.14
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[1-[2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 3360795
N-[1-[2-[(5-bromo-2-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 4642275
3-chloro-N-[1-[(2Z)-2-[(5-chloro-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 6179233
N-[1-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4532278
N-[(2R)-1-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 129439224
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169716
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-tert-butylbenzamide
CID 51061812
N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 3571407
N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3500177
N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 51391605
N-[1-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 5039361
N-[1-[2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3664195

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[1-[2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 3356682) is N-[1-[2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[1-[2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[1-[2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is CCCOc1ccc(Br)cc1C=NNC(=O)C(NC(=O)c1ccccc1)C(C)C.
What is the InChIKey of N-[1-[2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is ZGVSMQHQCRXEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O3/c1-4-12-29-19-11-10-18(23)13-17(19)14-24-26-22(28)20(15(2)3)25-21(27)16-8-6-5-7-9-16/h5-11,13-15,20H,4,12H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of N-[1-[2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
N-[1-[2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 460.37 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 3356682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).