N-[1-[(2Z)-2-[[3-bromo-4-(cyanomethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide

C21H20BrClN4O3 — CID 6293300

IUPACN-[1-[(2Z)-2-[[3-bromo-4-(cyanomethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide
SMILESCC(C)C(NC(=O)c1cccc(Cl)c1)C(=O)N/N=C\c1ccc(OCC#N)c(Br)c1
InChIInChI=1S/C21H20BrClN4O3/c1-13(2)19(26-20(28)15-4-3-5-16(23)11-15)21(29)27-25-12-14-6-7-18(17(22)10-14)30-9-8-24/h3-7,10-13,19H,9H2,1-2H3,(H,26,28)(H,27,29)/b25-12-
InChIKeyXOSQIONVOGGJSZ-ROTLSHHCSA-N
MW491.77 g/mol
LogP3.91
Rot. Bonds8

About N-[1-[(2Z)-2-[[3-bromo-4-(cyanomethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide

N-[1-[(2Z)-2-[[3-bromo-4-(cyanomethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide (PubChem CID 6293300) has the molecular formula C21H20BrClN4O3 and a molecular weight of 491.77 g/mol. Its IUPAC name is N-[1-[(2Z)-2-[[3-bromo-4-(cyanomethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[1-[(2Z)-2-[[3-bromo-4-(cyanomethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide
PubChem CID6293300
Molecular FormulaC21H20BrClN4O3
Molecular Weight491.77 g/mol
Exact Mass490.04
IUPAC NameN-[1-[(2Z)-2-[[3-bromo-4-(cyanomethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide
SMILESCC(C)C(NC(=O)c1cccc(Cl)c1)C(=O)N/N=C\c1ccc(OCC#N)c(Br)c1
InChIInChI=1S/C21H20BrClN4O3/c1-13(2)19(26-20(28)15-4-3-5-16(23)11-15)21(29)27-25-12-14-6-7-18(17(22)10-14)30-9-8-24/h3-7,10-13,19H,9H2,1-2H3,(H,26,28)(H,27,29)/b25-12-
InChIKeyXOSQIONVOGGJSZ-ROTLSHHCSA-N
XLogP3.91
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.77
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide
CID 4223110
3-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3903766
N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide
CID 3661870
3-chloro-N-[1-[(2Z)-2-[(5-chloro-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 6179233
N-[1-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 6179235
2-[3-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 3891491
N-[1-[2-[(3-bromo-4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 3874102
ethyl 2-[2-bromo-4-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3312045
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-chlorobenzamide
CID 2336177
N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 3563079
N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 4260654
3-chloro-N-[1-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 135590373

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2Z)-2-[[3-bromo-4-(cyanomethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide?
The IUPAC name of N-[1-[(2Z)-2-[[3-bromo-4-(cyanomethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide (CID 6293300) is N-[1-[(2Z)-2-[[3-bromo-4-(cyanomethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide.
What is the SMILES notation for N-[1-[(2Z)-2-[[3-bromo-4-(cyanomethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide?
The canonical SMILES for N-[1-[(2Z)-2-[[3-bromo-4-(cyanomethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide is CC(C)C(NC(=O)c1cccc(Cl)c1)C(=O)N/N=C\c1ccc(OCC#N)c(Br)c1.
What is the InChIKey of N-[1-[(2Z)-2-[[3-bromo-4-(cyanomethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide?
The InChIKey is XOSQIONVOGGJSZ-ROTLSHHCSA-N. The full InChI is InChI=1S/C21H20BrClN4O3/c1-13(2)19(26-20(28)15-4-3-5-16(23)11-15)21(29)27-25-12-14-6-7-18(17(22)10-14)30-9-8-24/h3-7,10-13,19H,9H2,1-2H3,(H,26,28)(H,27,29)/b25-12-.
What are the key properties of N-[1-[(2Z)-2-[[3-bromo-4-(cyanomethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide?
N-[1-[(2Z)-2-[[3-bromo-4-(cyanomethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide has a molecular weight of 491.77 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2Z)-2-[[3-bromo-4-(cyanomethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide is sourced from PubChem (CID 6293300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).