N-[3-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide

C22H26BrN3O5 — CID 5000295

IUPACN-[3-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
SMILESCCOc1cc(C=NNC(=O)CCNC(=O)c2ccc(OC)cc2)cc(Br)c1OCC
InChIInChI=1S/C22H26BrN3O5/c1-4-30-19-13-15(12-18(23)21(19)31-5-2)14-25-26-20(27)10-11-24-22(28)16-6-8-17(29-3)9-7-16/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyJFKYCDUCOAIXIM-UHFFFAOYSA-N
MW492.37 g/mol
LogP3.53
Rot. Bonds11

About N-[3-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide

N-[3-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide (PubChem CID 5000295) has the molecular formula C22H26BrN3O5 and a molecular weight of 492.37 g/mol. Its IUPAC name is N-[3-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
PubChem CID5000295
Molecular FormulaC22H26BrN3O5
Molecular Weight492.37 g/mol
Exact Mass491.11
IUPAC NameN-[3-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
SMILESCCOc1cc(C=NNC(=O)CCNC(=O)c2ccc(OC)cc2)cc(Br)c1OCC
InChIInChI=1S/C22H26BrN3O5/c1-4-30-19-13-15(12-18(23)21(19)31-5-2)14-25-26-20(27)10-11-24-22(28)16-6-8-17(29-3)9-7-16/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyJFKYCDUCOAIXIM-UHFFFAOYSA-N
XLogP3.53
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl 2-[2-bromo-6-ethoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate
CID 4536340
N-[3-[2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 4546110
N-[3-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 3453383
N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 3268350
N-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 9016730
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 3623426
4-methoxy-N-[3-[2-[(4-methylphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 3970105
N-[4-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]-4-nitrobenzamide
CID 135605802
methyl 2-[2-bromo-4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 5236397
N-[3-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 5003395
N-[3-[2-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 4210006
methyl 2-[2-methoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate
CID 3532553

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide?
The IUPAC name of N-[3-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide (CID 5000295) is N-[3-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide.
What is the SMILES notation for N-[3-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide?
The canonical SMILES for N-[3-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide is CCOc1cc(C=NNC(=O)CCNC(=O)c2ccc(OC)cc2)cc(Br)c1OCC.
What is the InChIKey of N-[3-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide?
The InChIKey is JFKYCDUCOAIXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O5/c1-4-30-19-13-15(12-18(23)21(19)31-5-2)14-25-26-20(27)10-11-24-22(28)16-6-8-17(29-3)9-7-16/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,24,28)(H,26,27).
What are the key properties of N-[3-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide?
N-[3-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide has a molecular weight of 492.37 g/mol, XLogP of 3.53, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide is sourced from PubChem (CID 5000295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).