N-[(E)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-2-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide

C29H32ClN3O3 — CID 59091644

IUPACN-[(E)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-2-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESCc1cc(OCCN2CCC(Cc3ccccc3)CC2)ccc1/C=N/NC(=O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C29H32ClN3O3/c1-21-17-26(9-7-25(21)20-31-32-29(35)24-8-10-28(34)27(30)19-24)36-16-15-33-13-11-23(12-14-33)18-22-5-3-2-4-6-22/h2-10,17,19-20,23,34H,11-16,18H2,1H3,(H,32,35)/b31-20+
InChIKeyHGDAFCJKRXVOJP-AJBULDERSA-N
MW506.05 g/mol
LogP5.45
Rot. Bonds9

About N-[(E)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-2-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide

N-[(E)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-2-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide (PubChem CID 59091644) has the molecular formula C29H32ClN3O3 and a molecular weight of 506.05 g/mol. Its IUPAC name is N-[(E)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-2-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-2-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
PubChem CID59091644
Molecular FormulaC29H32ClN3O3
Molecular Weight506.05 g/mol
Exact Mass505.21
IUPAC NameN-[(E)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-2-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESCc1cc(OCCN2CCC(Cc3ccccc3)CC2)ccc1/C=N/NC(=O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C29H32ClN3O3/c1-21-17-26(9-7-25(21)20-31-32-29(35)24-8-10-28(34)27(30)19-24)36-16-15-33-13-11-23(12-14-33)18-22-5-3-2-4-6-22/h2-10,17,19-20,23,34H,11-16,18H2,1H3,(H,32,35)/b31-20+
InChIKeyHGDAFCJKRXVOJP-AJBULDERSA-N
XLogP5.45
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.05
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(Z)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 90697788
N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(1-hydroxyethyl)phenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 87419230
3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide
CID 59091823
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
1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyethyl]piperidine-4-carboxylic acid
CID 22999377
3-chloro-N-[(Z)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide
CID 90971388
3-chloro-N-[(E)-[4-[2-[2-(3,4-dichlorophenyl)ethylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen
CID 172918059
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)-4-hydroxypiperidin-1-yl]ethoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 87419292
3-chloro-4-hydroxy-N-[(Z)-[2-methyl-4-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]phenyl]methylideneamino]benzamide
CID 91205707
3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59091836
3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 59091716

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-2-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The IUPAC name of N-[(E)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-2-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide (CID 59091644) is N-[(E)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-2-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide.
What is the SMILES notation for N-[(E)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-2-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The canonical SMILES for N-[(E)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-2-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide is Cc1cc(OCCN2CCC(Cc3ccccc3)CC2)ccc1/C=N/NC(=O)c1ccc(O)c(Cl)c1.
What is the InChIKey of N-[(E)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-2-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The InChIKey is HGDAFCJKRXVOJP-AJBULDERSA-N. The full InChI is InChI=1S/C29H32ClN3O3/c1-21-17-26(9-7-25(21)20-31-32-29(35)24-8-10-28(34)27(30)19-24)36-16-15-33-13-11-23(12-14-33)18-22-5-3-2-4-6-22/h2-10,17,19-20,23,34H,11-16,18H2,1H3,(H,32,35)/b31-20+.
What are the key properties of N-[(E)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-2-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?
N-[(E)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-2-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide has a molecular weight of 506.05 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-2-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide is sourced from PubChem (CID 59091644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).