N-[3-[2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide

C26H21BrCl2N4O4 — CID 3553423

IUPACN-[3-[2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide
SMILESCOc1cc(C=NNC(=O)CCNC(=O)c2ccc(Cl)c(Cl)c2)cc(Br)c1OCc1ccc(C#N)cc1
InChIInChI=1S/C26H21BrCl2N4O4/c1-36-23-11-18(10-20(27)25(23)37-15-17-4-2-16(13-30)3-5-17)14-32-33-24(34)8-9-31-26(35)19-6-7-21(28)22(29)12-19/h2-7,10-12,14H,8-9,15H2,1H3,(H,31,35)(H,33,34)
InChIKeyHPDKEOZWUJEMLE-UHFFFAOYSA-N
MW604.29 g/mol
LogP5.49
Rot. Bonds10

About N-[3-[2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide

N-[3-[2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide (PubChem CID 3553423) has the molecular formula C26H21BrCl2N4O4 and a molecular weight of 604.29 g/mol. Its IUPAC name is N-[3-[2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[3-[2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide
PubChem CID3553423
Molecular FormulaC26H21BrCl2N4O4
Molecular Weight604.29 g/mol
Exact Mass602.01
IUPAC NameN-[3-[2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide
SMILESCOc1cc(C=NNC(=O)CCNC(=O)c2ccc(Cl)c(Cl)c2)cc(Br)c1OCc1ccc(C#N)cc1
InChIInChI=1S/C26H21BrCl2N4O4/c1-36-23-11-18(10-20(27)25(23)37-15-17-4-2-16(13-30)3-5-17)14-32-33-24(34)8-9-31-26(35)19-6-7-21(28)22(29)12-19/h2-7,10-12,14H,8-9,15H2,1H3,(H,31,35)(H,33,34)
InChIKeyHPDKEOZWUJEMLE-UHFFFAOYSA-N
XLogP5.49
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.29
LogP ≤ 55.49
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

N-[2-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3976369
N-[(Z)-[3-bromo-4-[(4-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide
CID 29148898
N-[3-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 3453383
N-[3-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 5000295
3,4-dichloro-N-[3-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 4566838
N-[2-[2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 4995669
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 126378429
N-[3-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
CID 3487101
N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3966559
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 92851172
4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126327206
3,4-dichloro-N-[3-[2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 4537257

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide?
The IUPAC name of N-[3-[2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide (CID 3553423) is N-[3-[2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[3-[2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[3-[2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide is COc1cc(C=NNC(=O)CCNC(=O)c2ccc(Cl)c(Cl)c2)cc(Br)c1OCc1ccc(C#N)cc1.
What is the InChIKey of N-[3-[2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide?
The InChIKey is HPDKEOZWUJEMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrCl2N4O4/c1-36-23-11-18(10-20(27)25(23)37-15-17-4-2-16(13-30)3-5-17)14-32-33-24(34)8-9-31-26(35)19-6-7-21(28)22(29)12-19/h2-7,10-12,14H,8-9,15H2,1H3,(H,31,35)(H,33,34).
What are the key properties of N-[3-[2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide?
N-[3-[2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide has a molecular weight of 604.29 g/mol, XLogP of 5.49, 10 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-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 3553423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).