N-[(E)-[3-bromo-4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-5-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide

C27H26BrCl3N4O3 — CID 59091896

IUPACN-[(E)-[3-bromo-4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-5-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESCc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(Br)c1OCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C27H26BrCl3N4O3/c1-17-12-18(16-32-33-27(37)19-2-5-25(36)24(31)14-19)13-21(28)26(17)38-11-10-34-6-8-35(9-7-34)20-3-4-22(29)23(30)15-20/h2-5,12-16,36H,6-11H2,1H3,(H,33,37)/b32-16+
InChIKeyNKYYXXWITSQTCF-KPGMTVGESA-N
MW640.79 g/mol
LogP6.39
Rot. Bonds8

About N-[(E)-[3-bromo-4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-5-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide

N-[(E)-[3-bromo-4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-5-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide (PubChem CID 59091896) has the molecular formula C27H26BrCl3N4O3 and a molecular weight of 640.79 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-5-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-5-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
PubChem CID59091896
Molecular FormulaC27H26BrCl3N4O3
Molecular Weight640.79 g/mol
Exact Mass638.03
IUPAC NameN-[(E)-[3-bromo-4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-5-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESCc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(Br)c1OCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C27H26BrCl3N4O3/c1-17-12-18(16-32-33-27(37)19-2-5-25(36)24(31)14-19)13-21(28)26(17)38-11-10-34-6-8-35(9-7-34)20-3-4-22(29)23(30)15-20/h2-5,12-16,36H,6-11H2,1H3,(H,33,37)/b32-16+
InChIKeyNKYYXXWITSQTCF-KPGMTVGESA-N
XLogP6.39
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 56.39
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

3-chloro-N-[[3,5-dibromo-4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide
CID 72514443
3-chloro-4-hydroxy-N-[(E)-[3-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]-5-phenylphenyl]methylideneamino]benzamide
CID 59091844
N-[(Z)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 90697788
3-chloro-4-hydroxy-N-[(E)-[2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]benzamide;methane;molecular hydrogen
CID 172922907
3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59091836
3-chloro-N-[(Z)-[3,5-dimethyl-4-[2-[(4-propan-2-ylphenyl)methylamino]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide
CID 90718602
3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide
CID 59091823
N-[(E)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-2-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091644
1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyethyl]piperidine-4-carboxylic acid
CID 22999377
N-[(Z)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 91580492
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 124578511
3-chloro-N-[(E)-[2,3-dimethyl-4-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]phenyl]methylideneamino]-4-hydroxybenzamide
CID 59092492

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-5-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The IUPAC name of N-[(E)-[3-bromo-4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-5-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide (CID 59091896) is N-[(E)-[3-bromo-4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-5-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-5-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-5-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide is Cc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(Br)c1OCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[(E)-[3-bromo-4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-5-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The InChIKey is NKYYXXWITSQTCF-KPGMTVGESA-N. The full InChI is InChI=1S/C27H26BrCl3N4O3/c1-17-12-18(16-32-33-27(37)19-2-5-25(36)24(31)14-19)13-21(28)26(17)38-11-10-34-6-8-35(9-7-34)20-3-4-22(29)23(30)15-20/h2-5,12-16,36H,6-11H2,1H3,(H,33,37)/b32-16+.
What are the key properties of N-[(E)-[3-bromo-4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-5-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?
N-[(E)-[3-bromo-4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-5-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide has a molecular weight of 640.79 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-5-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide is sourced from PubChem (CID 59091896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).