N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(1-hydroxyethyl)phenyl]methylideneamino]-3-chloro-4-hydroxybenzamide

C29H33ClN4O4 — CID 87419230

IUPACN-[(E)-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(1-hydroxyethyl)phenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESCC(O)c1cc(OCCN2CCN(Cc3ccccc3)CC2)ccc1/C=N/NC(=O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C29H33ClN4O4/c1-21(35)26-18-25(9-7-24(26)19-31-32-29(37)23-8-10-28(36)27(30)17-23)38-16-15-33-11-13-34(14-12-33)20-22-5-3-2-4-6-22/h2-10,17-19,21,35-36H,11-16,20H2,1H3,(H,32,37)/b31-19+
InChIKeyDRDZIDYDPDHIEG-ZCTHSVRISA-N
MW537.06 g/mol
LogP4.06
Rot. Bonds10

About N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(1-hydroxyethyl)phenyl]methylideneamino]-3-chloro-4-hydroxybenzamide

N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(1-hydroxyethyl)phenyl]methylideneamino]-3-chloro-4-hydroxybenzamide (PubChem CID 87419230) has the molecular formula C29H33ClN4O4 and a molecular weight of 537.06 g/mol. Its IUPAC name is N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(1-hydroxyethyl)phenyl]methylideneamino]-3-chloro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(1-hydroxyethyl)phenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
PubChem CID87419230
Molecular FormulaC29H33ClN4O4
Molecular Weight537.06 g/mol
Exact Mass536.22
IUPAC NameN-[(E)-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(1-hydroxyethyl)phenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESCC(O)c1cc(OCCN2CCN(Cc3ccccc3)CC2)ccc1/C=N/NC(=O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C29H33ClN4O4/c1-21(35)26-18-25(9-7-24(26)19-31-32-29(37)23-8-10-28(36)27(30)17-23)38-16-15-33-11-13-34(14-12-33)20-22-5-3-2-4-6-22/h2-10,17-19,21,35-36H,11-16,20H2,1H3,(H,32,37)/b31-19+
InChIKeyDRDZIDYDPDHIEG-ZCTHSVRISA-N
XLogP4.06
TPSA97.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.06
LogP ≤ 54.06
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

N-[(E)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-2-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091644
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-[(E)-[4-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide
CID 59091823
N-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 77300983
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-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
N-[(Z)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 90697788
3-chloro-N-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]-8-methoxynaphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514630
3-chloro-4-hydroxy-N-[[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide
CID 72514584

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(1-hydroxyethyl)phenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The IUPAC name of N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(1-hydroxyethyl)phenyl]methylideneamino]-3-chloro-4-hydroxybenzamide (CID 87419230) is N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(1-hydroxyethyl)phenyl]methylideneamino]-3-chloro-4-hydroxybenzamide.
What is the SMILES notation for N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(1-hydroxyethyl)phenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The canonical SMILES for N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(1-hydroxyethyl)phenyl]methylideneamino]-3-chloro-4-hydroxybenzamide is CC(O)c1cc(OCCN2CCN(Cc3ccccc3)CC2)ccc1/C=N/NC(=O)c1ccc(O)c(Cl)c1.
What is the InChIKey of N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(1-hydroxyethyl)phenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The InChIKey is DRDZIDYDPDHIEG-ZCTHSVRISA-N. The full InChI is InChI=1S/C29H33ClN4O4/c1-21(35)26-18-25(9-7-24(26)19-31-32-29(37)23-8-10-28(36)27(30)17-23)38-16-15-33-11-13-34(14-12-33)20-22-5-3-2-4-6-22/h2-10,17-19,21,35-36H,11-16,20H2,1H3,(H,32,37)/b31-19+.
What are the key properties of N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(1-hydroxyethyl)phenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?
N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(1-hydroxyethyl)phenyl]methylideneamino]-3-chloro-4-hydroxybenzamide has a molecular weight of 537.06 g/mol, XLogP of 4.06, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(1-hydroxyethyl)phenyl]methylideneamino]-3-chloro-4-hydroxybenzamide is sourced from PubChem (CID 87419230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).