N-[1-[(2Z)-2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide

C17H17BrClN3O3 — CID 6377948

IUPACN-[1-[(2Z)-2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N/N=C\c1ccc(Br)o1
InChIInChI=1S/C17H17BrClN3O3/c1-10(2)15(21-16(23)11-3-5-12(19)6-4-11)17(24)22-20-9-13-7-8-14(18)25-13/h3-10,15H,1-2H3,(H,21,23)(H,22,24)/b20-9-
InChIKeyGZOLHJRERHRCLG-UKWGHVSLSA-N
MW426.70 g/mol
LogP3.60
Rot. Bonds6

About N-[1-[(2Z)-2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide

N-[1-[(2Z)-2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide (PubChem CID 6377948) has the molecular formula C17H17BrClN3O3 and a molecular weight of 426.70 g/mol. Its IUPAC name is N-[1-[(2Z)-2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[1-[(2Z)-2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
PubChem CID6377948
Molecular FormulaC17H17BrClN3O3
Molecular Weight426.70 g/mol
Exact Mass425.01
IUPAC NameN-[1-[(2Z)-2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N/N=C\c1ccc(Br)o1
InChIInChI=1S/C17H17BrClN3O3/c1-10(2)15(21-16(23)11-3-5-12(19)6-4-11)17(24)22-20-9-13-7-8-14(18)25-13/h3-10,15H,1-2H3,(H,21,23)(H,22,24)/b20-9-
InChIKeyGZOLHJRERHRCLG-UKWGHVSLSA-N
XLogP3.60
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.70
LogP ≤ 53.60
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'}

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Related Compounds

N-[1-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 5132764
4-chloro-N-[1-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4691730
4-chloro-N-[1-[2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3540108
4-chloro-N-[1-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3367370
propan-2-yl 2-[5-[(Z)-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6051742
3,4-dichloro-N-[1-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3588824
N-[1-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 6179235
4-chloro-N-[1-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 5169135
4-chloro-N-[3-methyl-1-oxo-1-[2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide
CID 3983531
N-[1-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 135590325
N-[1-[2-[(5-bromo-2-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 4642275
N-[1-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3568402

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2Z)-2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The IUPAC name of N-[1-[(2Z)-2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide (CID 6377948) is N-[1-[(2Z)-2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[1-[(2Z)-2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[1-[(2Z)-2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide is CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N/N=C\c1ccc(Br)o1.
What is the InChIKey of N-[1-[(2Z)-2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The InChIKey is GZOLHJRERHRCLG-UKWGHVSLSA-N. The full InChI is InChI=1S/C17H17BrClN3O3/c1-10(2)15(21-16(23)11-3-5-12(19)6-4-11)17(24)22-20-9-13-7-8-14(18)25-13/h3-10,15H,1-2H3,(H,21,23)(H,22,24)/b20-9-.
What are the key properties of N-[1-[(2Z)-2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
N-[1-[(2Z)-2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide has a molecular weight of 426.70 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2Z)-2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 6377948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).