N-[1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

C22H26BrN3O4 — CID 55347885

IUPACN-[1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(=O)NNC(=O)C(C)Oc2cccc(Br)c2)C(C)C)cc1
InChIInChI=1S/C22H26BrN3O4/c1-13(2)19(24-21(28)16-10-8-14(3)9-11-16)22(29)26-25-20(27)15(4)30-18-7-5-6-17(23)12-18/h5-13,15,19H,1-4H3,(H,24,28)(H,25,27)(H,26,29)
InChIKeyJOBUIPSPEABRSE-UHFFFAOYSA-N
MW476.37 g/mol
LogP3.13
Rot. Bonds7

About N-[1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

N-[1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (PubChem CID 55347885) has the molecular formula C22H26BrN3O4 and a molecular weight of 476.37 g/mol. Its IUPAC name is N-[1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
PubChem CID55347885
Molecular FormulaC22H26BrN3O4
Molecular Weight476.37 g/mol
Exact Mass475.11
IUPAC NameN-[1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(=O)NNC(=O)C(C)Oc2cccc(Br)c2)C(C)C)cc1
InChIInChI=1S/C22H26BrN3O4/c1-13(2)19(24-21(28)16-10-8-14(3)9-11-16)22(29)26-25-20(27)15(4)30-18-7-5-6-17(23)12-18/h5-13,15,19H,1-4H3,(H,24,28)(H,25,27)(H,26,29)
InChIKeyJOBUIPSPEABRSE-UHFFFAOYSA-N
XLogP3.13
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 53.13
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

N-[(2S,3S)-1-[2-[(2S)-2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 98891748
N-[(2S)-1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55937323
N'-[(2R)-2-(3-bromophenoxy)propanoyl]-2,4-dimethylbenzohydrazide
CID 25485792
2-(3-bromophenoxy)-1-(4-methylphenyl)propan-1-one
CID 60625693
N'-[2-(3-bromophenoxy)propanoyl]-4-propan-2-ylsulfanylbenzohydrazide
CID 55821696
3-methyl-N-[3-methyl-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 3919452
4-methyl-N'-(2-phenoxypropanoyl)benzohydrazide
CID 3631499
N'-[2-(3-bromophenoxy)propanoyl]-3,4-difluorobenzohydrazide
CID 51192759
2-[2-(3-bromophenoxy)propanoylamino]-3-methylbutanamide
CID 71999443
N'-[2-(3-bromophenoxy)propanoyl]-2-methylbutanehydrazide
CID 43042560
N-[2-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide
CID 55347760
1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-(3-methylphenyl)thiourea
CID 8681401

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (CID 55347885) is N-[1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC(C(=O)NNC(=O)C(C)Oc2cccc(Br)c2)C(C)C)cc1.
What is the InChIKey of N-[1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The InChIKey is JOBUIPSPEABRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O4/c1-13(2)19(24-21(28)16-10-8-14(3)9-11-16)22(29)26-25-20(27)15(4)30-18-7-5-6-17(23)12-18/h5-13,15,19H,1-4H3,(H,24,28)(H,25,27)(H,26,29).
What are the key properties of N-[1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
N-[1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide has a molecular weight of 476.37 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 55347885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).