N-[2-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide

C22H26BrN3O4 — CID 55347760

IUPACN-[2-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide
SMILESCC(Oc1cccc(Br)c1)C(=O)NNC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H26BrN3O4/c1-14(30-18-7-5-6-17(23)12-18)20(28)26-25-19(27)13-24-21(29)15-8-10-16(11-9-15)22(2,3)4/h5-12,14H,13H2,1-4H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyVZOXJBXXGGYPDM-UHFFFAOYSA-N
MW476.37 g/mol
LogP3.09
Rot. Bonds6

About N-[2-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide

N-[2-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide (PubChem CID 55347760) has the molecular formula C22H26BrN3O4 and a molecular weight of 476.37 g/mol. Its IUPAC name is N-[2-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[2-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide
PubChem CID55347760
Molecular FormulaC22H26BrN3O4
Molecular Weight476.37 g/mol
Exact Mass475.11
IUPAC NameN-[2-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide
SMILESCC(Oc1cccc(Br)c1)C(=O)NNC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H26BrN3O4/c1-14(30-18-7-5-6-17(23)12-18)20(28)26-25-19(27)13-24-21(29)15-8-10-16(11-9-15)22(2,3)4/h5-12,14H,13H2,1-4H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyVZOXJBXXGGYPDM-UHFFFAOYSA-N
XLogP3.09
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[2-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide
CID 55347873
N-[2-[2-[(2R)-2-(3-bromophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide
CID 9370870
4-tert-butyl-N-[2-[2-[(2S)-2-(4-cyanophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]benzamide
CID 41273245
2-(3-bromophenoxy)-N'-(2-phenoxyacetyl)propanehydrazide
CID 51161488
(2R)-2-(3-bromophenoxy)-N'-(2-methylsulfanylacetyl)propanehydrazide
CID 9370776
N'-[2-(3-bromophenoxy)propanoyl]-2-methylbutanehydrazide
CID 43042560
N-[2-[2-(2-naphthalen-2-yloxypropanoyl)hydrazinyl]-2-oxoethyl]-4-propan-2-yloxybenzamide
CID 17475940
N'-[2-(3-bromophenoxy)propanoyl]-4-propan-2-ylsulfanylbenzohydrazide
CID 55821696
N-[1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55347885
(2S)-2-(3-bromophenoxy)-N'-[2-(4-chlorophenyl)acetyl]propanehydrazide
CID 9371143
N'-[2-(3-bromophenoxy)propanoyl]-3,4-difluorobenzohydrazide
CID 51192759
(2S)-2-(3-bromophenoxy)-N'-[2-(2-fluorophenyl)acetyl]propanehydrazide
CID 9371251

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide?
The IUPAC name of N-[2-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide (CID 55347760) is N-[2-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[2-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[2-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide is CC(Oc1cccc(Br)c1)C(=O)NNC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[2-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide?
The InChIKey is VZOXJBXXGGYPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O4/c1-14(30-18-7-5-6-17(23)12-18)20(28)26-25-19(27)13-24-21(29)15-8-10-16(11-9-15)22(2,3)4/h5-12,14H,13H2,1-4H3,(H,24,29)(H,25,27)(H,26,28).
What are the key properties of N-[2-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide?
N-[2-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide has a molecular weight of 476.37 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide is sourced from PubChem (CID 55347760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).