3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide

C28H29Cl2N3O5 — CID 87419292

IUPAC3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
SMILESCOc1cc(OCCN2CCC(O)(c3ccc(Cl)cc3)CC2)ccc1/C=N/NC(=O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C28H29Cl2N3O5/c1-37-26-17-23(8-2-20(26)18-31-32-27(35)19-3-9-25(34)24(30)16-19)38-15-14-33-12-10-28(36,11-13-33)21-4-6-22(29)7-5-21/h2-9,16-18,34,36H,10-15H2,1H3,(H,32,35)/b31-18+
InChIKeyMEFRMZZQRYQRTL-FDAWAROLSA-N
MW558.46 g/mol
LogP4.83
Rot. Bonds9

About 3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide (PubChem CID 87419292) has the molecular formula C28H29Cl2N3O5 and a molecular weight of 558.46 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
PubChem CID87419292
Molecular FormulaC28H29Cl2N3O5
Molecular Weight558.46 g/mol
Exact Mass557.15
IUPAC Name3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
SMILESCOc1cc(OCCN2CCC(O)(c3ccc(Cl)cc3)CC2)ccc1/C=N/NC(=O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C28H29Cl2N3O5/c1-37-26-17-23(8-2-20(26)18-31-32-27(35)19-3-9-25(34)24(30)16-19)38-15-14-33-12-10-28(36,11-13-33)21-4-6-22(29)7-5-21/h2-9,16-18,34,36H,10-15H2,1H3,(H,32,35)/b31-18+
InChIKeyMEFRMZZQRYQRTL-FDAWAROLSA-N
XLogP4.83
TPSA103.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.46
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(E)-[4-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide
CID 59091823
3-chloro-N-[(E)-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 59092487
3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59091836
N-[(E)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-2-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091644
N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(1-hydroxyethyl)phenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 87419230
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
3,4-dichloro-N-[(2,4-dimethoxyphenyl)methylideneamino]benzamide
CID 3367156
3-chloro-N-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]-8-methoxynaphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514630
3-chloro-N-[[3,5-dibromo-4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide
CID 72514443
1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyethyl]piperidine-4-carboxylic acid
CID 22999377
4-chloro-N-[(4-hydroxy-2-methoxyphenyl)methylideneamino]benzamide
CID 691020
3-chloro-N-[(E)-[4-[[2-(3-chlorophenyl)acetyl]amino]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 22999330

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide (CID 87419292) is 3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide is COc1cc(OCCN2CCC(O)(c3ccc(Cl)cc3)CC2)ccc1/C=N/NC(=O)c1ccc(O)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is MEFRMZZQRYQRTL-FDAWAROLSA-N. The full InChI is InChI=1S/C28H29Cl2N3O5/c1-37-26-17-23(8-2-20(26)18-31-32-27(35)19-3-9-25(34)24(30)16-19)38-15-14-33-12-10-28(36,11-13-33)21-4-6-22(29)7-5-21/h2-9,16-18,34,36H,10-15H2,1H3,(H,32,35)/b31-18+.
What are the key properties of 3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide?
3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 558.46 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 87419292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).