4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzamide

C19H20BrN3O5 — CID 4789098

IUPAC4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NNC(=O)CCNC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C19H20BrN3O5/c1-27-15-9-13(10-16(11-15)28-2)19(26)23-22-17(24)7-8-21-18(25)12-3-5-14(20)6-4-12/h3-6,9-11H,7-8H2,1-2H3,(H,21,25)(H,22,24)(H,23,26)
InChIKeyLUSRFCVWKGIWDY-UHFFFAOYSA-N
MW450.29 g/mol
LogP2.05
Rot. Bonds7

About 4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzamide

4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzamide (PubChem CID 4789098) has the molecular formula C19H20BrN3O5 and a molecular weight of 450.29 g/mol. Its IUPAC name is 4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzamide
PubChem CID4789098
Molecular FormulaC19H20BrN3O5
Molecular Weight450.29 g/mol
Exact Mass449.06
IUPAC Name4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NNC(=O)CCNC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C19H20BrN3O5/c1-27-15-9-13(10-16(11-15)28-2)19(26)23-22-17(24)7-8-21-18(25)12-3-5-14(20)6-4-12/h3-6,9-11H,7-8H2,1-2H3,(H,21,25)(H,22,24)(H,23,26)
InChIKeyLUSRFCVWKGIWDY-UHFFFAOYSA-N
XLogP2.05
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 52.05
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

N,N'-hexane-1,6-diylbis(3,5-dimethoxybenzamide)
CID 5083548
[4-(2-Bromobenzyl)piperazin-1-yl](3,5-dimethoxyphenyl)methanone
CID 1122355
3,5-dimethoxy-N-[3-methyl-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 4318162
4-bromo-N-[3-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-oxopropyl]benzamide
CID 24409714
4-bromo-N-[3-[(3-methoxyphenyl)methyl-methylamino]-3-oxopropyl]benzamide
CID 24816811
3,5-dimethoxy-N-(4-phenylbutyl)benzamide
CID 1744807
N-[(2S)-1-[2-(4-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 2117254
4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 4787666
N-[1-(4-bromophenyl)ethyl]-3-methoxybenzamide
CID 11838957
N-cyclohexyl-2-(3,5-dimethoxybenzoyl)hydrazinecarboxamide
CID 978034
[4-[(3-Bromophenyl)methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 998023
N-(2-benzamidoethyl)-3,5-dimethoxybenzamide
CID 1952141

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzamide (CID 4789098) is 4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzamide is COc1cc(OC)cc(C(=O)NNC(=O)CCNC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzamide?
The InChIKey is LUSRFCVWKGIWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O5/c1-27-15-9-13(10-16(11-15)28-2)19(26)23-22-17(24)7-8-21-18(25)12-3-5-14(20)6-4-12/h3-6,9-11H,7-8H2,1-2H3,(H,21,25)(H,22,24)(H,23,26).
What are the key properties of 4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzamide?
4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzamide has a molecular weight of 450.29 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]benzamide is sourced from PubChem (CID 4789098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).