N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide

C22H26BrN3O4 — CID 5013948

IUPACN-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
SMILESCCCCOc1ccc(C=NNC(=O)C(C)NC(=O)c2ccc(OC)cc2)cc1Br
InChIInChI=1S/C22H26BrN3O4/c1-4-5-12-30-20-11-6-16(13-19(20)23)14-24-26-21(27)15(2)25-22(28)17-7-9-18(29-3)10-8-17/h6-11,13-15H,4-5,12H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyRZWWDXKYCRUCLC-UHFFFAOYSA-N
MW476.37 g/mol
LogP3.91
Rot. Bonds10

About N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide

N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide (PubChem CID 5013948) has the molecular formula C22H26BrN3O4 and a molecular weight of 476.37 g/mol. Its IUPAC name is N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
PubChem CID5013948
Molecular FormulaC22H26BrN3O4
Molecular Weight476.37 g/mol
Exact Mass475.11
IUPAC NameN-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
SMILESCCCCOc1ccc(C=NNC(=O)C(C)NC(=O)c2ccc(OC)cc2)cc1Br
InChIInChI=1S/C22H26BrN3O4/c1-4-5-12-30-20-11-6-16(13-19(20)23)14-24-26-21(27)15(2)25-22(28)17-7-9-18(29-3)10-8-17/h6-11,13-15H,4-5,12H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyRZWWDXKYCRUCLC-UHFFFAOYSA-N
XLogP3.91
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(3-bromo-4-butoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 3277232
N-[1-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 135683737
N-[1-[2-[(2-butoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 3926301
N-[1-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 3360795
N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 3636874
4-methoxy-N-[1-oxo-1-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide
CID 4300570
N-[2-[(2Z)-2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6092100
N-[1-[2-[(5-chloro-2-ethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 4045134
N-[1-(2-benzylidenehydrazinyl)-1-oxopropan-2-yl]-4-methoxybenzamide
CID 3940668
N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 4260654
ethyl 2-[3-[[2-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate
CID 5222615
N-[(5-bromo-2-butoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 3902744

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide (CID 5013948) is N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide is CCCCOc1ccc(C=NNC(=O)C(C)NC(=O)c2ccc(OC)cc2)cc1Br.
What is the InChIKey of N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide?
The InChIKey is RZWWDXKYCRUCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O4/c1-4-5-12-30-20-11-6-16(13-19(20)23)14-24-26-21(27)15(2)25-22(28)17-7-9-18(29-3)10-8-17/h6-11,13-15H,4-5,12H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide?
N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide has a molecular weight of 476.37 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 5013948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).