N-[(2S)-1-[2-(4-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

C21H24BrN3O5 — CID 2117254

IUPACN-[(2S)-1-[2-(4-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)NNC(=O)c2ccc(Br)cc2)C(C)C)c1
InChIInChI=1S/C21H24BrN3O5/c1-12(2)18(21(28)25-24-20(27)13-5-7-15(22)8-6-13)23-19(26)14-9-16(29-3)11-17(10-14)30-4/h5-12,18H,1-4H3,(H,23,26)(H,24,27)(H,25,28)/t18-/m0/s1
InChIKeyDNPCALYWZPKXHM-SFHVURJKSA-N
MW478.34 g/mol
LogP2.68
Rot. Bonds7

About N-[(2S)-1-[2-(4-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

N-[(2S)-1-[2-(4-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (PubChem CID 2117254) has the molecular formula C21H24BrN3O5 and a molecular weight of 478.34 g/mol. Its IUPAC name is N-[(2S)-1-[2-(4-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(4-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
PubChem CID2117254
Molecular FormulaC21H24BrN3O5
Molecular Weight478.34 g/mol
Exact Mass477.09
IUPAC NameN-[(2S)-1-[2-(4-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)NNC(=O)c2ccc(Br)cc2)C(C)C)c1
InChIInChI=1S/C21H24BrN3O5/c1-12(2)18(21(28)25-24-20(27)13-5-7-15(22)8-6-13)23-19(26)14-9-16(29-3)11-17(10-14)30-4/h5-12,18H,1-4H3,(H,23,26)(H,24,27)(H,25,28)/t18-/m0/s1
InChIKeyDNPCALYWZPKXHM-SFHVURJKSA-N
XLogP2.68
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.34
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzamide
CID 4789098
N-{2-[(3,5-dimethoxybenzoyl)amino]-1-methylethyl}-3,5-dimethoxybenzamide
CID 4186597
3,5-dimethoxy-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide
CID 2109722
3,5-dimethoxy-N-[2-oxo-2-(1-phenylethylamino)ethyl]benzamide
CID 3873028
3,5-dimethoxy-N-[3-methyl-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 4318162
3,5-dimethoxy-N-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]benzamide
CID 18106533
N-[1-(4-bromophenyl)ethyl]-3-methoxybenzamide
CID 11838957
3,5-dimethoxy-N-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]benzamide
CID 4572465
5-bromo-N-[2-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl]furan-2-carboxamide
CID 24637661
N-cyclohexyl-2-(3,5-dimethoxybenzoyl)hydrazinecarboxamide
CID 978034
N-(2-benzamidoethyl)-3,5-dimethoxybenzamide
CID 1952141
N''-(2-bromobenzoyl)-3,5-dimethoxybenzohydrazide
CID 2302183

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(4-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(2S)-1-[2-(4-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (CID 2117254) is N-[(2S)-1-[2-(4-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[2-(4-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(2S)-1-[2-(4-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N[C@H](C(=O)NNC(=O)c2ccc(Br)cc2)C(C)C)c1.
What is the InChIKey of N-[(2S)-1-[2-(4-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The InChIKey is DNPCALYWZPKXHM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24BrN3O5/c1-12(2)18(21(28)25-24-20(27)13-5-7-15(22)8-6-13)23-19(26)14-9-16(29-3)11-17(10-14)30-4/h5-12,18H,1-4H3,(H,23,26)(H,24,27)(H,25,28)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(4-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
N-[(2S)-1-[2-(4-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide has a molecular weight of 478.34 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(4-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 2117254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).