3-chloro-N-[(E)-[2,3-dimethyl-4-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]phenyl]methylideneamino]-4-hydroxybenzamide

C26H30ClN5O2 — CID 59092492

IUPAC3-chloro-N-[(E)-[2,3-dimethyl-4-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]phenyl]methylideneamino]-4-hydroxybenzamide
SMILESCc1c(/C=N/NC(=O)c2ccc(O)c(Cl)c2)ccc(N2CCN(CCn3cccc3)CC2)c1C
InChIInChI=1S/C26H30ClN5O2/c1-19-20(2)24(32-15-13-31(14-16-32)12-11-30-9-3-4-10-30)7-5-22(19)18-28-29-26(34)21-6-8-25(33)23(27)17-21/h3-10,17-18,33H,11-16H2,1-2H3,(H,29,34)/b28-18+
InChIKeyGDWXCGLUYUYTSP-MTDXEUNCSA-N
MW480.01 g/mol
LogP4.05
Rot. Bonds7

About 3-chloro-N-[(E)-[2,3-dimethyl-4-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]phenyl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[(E)-[2,3-dimethyl-4-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]phenyl]methylideneamino]-4-hydroxybenzamide (PubChem CID 59092492) has the molecular formula C26H30ClN5O2 and a molecular weight of 480.01 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[2,3-dimethyl-4-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]phenyl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-[2,3-dimethyl-4-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]phenyl]methylideneamino]-4-hydroxybenzamide
PubChem CID59092492
Molecular FormulaC26H30ClN5O2
Molecular Weight480.01 g/mol
Exact Mass479.21
IUPAC Name3-chloro-N-[(E)-[2,3-dimethyl-4-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]phenyl]methylideneamino]-4-hydroxybenzamide
SMILESCc1c(/C=N/NC(=O)c2ccc(O)c(Cl)c2)ccc(N2CCN(CCn3cccc3)CC2)c1C
InChIInChI=1S/C26H30ClN5O2/c1-19-20(2)24(32-15-13-31(14-16-32)12-11-30-9-3-4-10-30)7-5-22(19)18-28-29-26(34)21-6-8-25(33)23(27)17-21/h3-10,17-18,33H,11-16H2,1-2H3,(H,29,34)/b28-18+
InChIKeyGDWXCGLUYUYTSP-MTDXEUNCSA-N
XLogP4.05
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 54.05
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-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-4-hydroxy-N-[[5-(pyrrolidin-1-ylmethyl)naphthalen-1-yl]methylideneamino]benzamide
CID 72514526
N-[[4-(3-aminoprop-1-enyl)naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 72514389
3-chloro-4-hydroxy-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
CID 77301008
3-chloro-N-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 77350613
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
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
3-chloro-4-hydroxy-N-[[4-(3-phenylprop-1-enyl)naphthalen-1-yl]methylideneamino]benzamide
CID 72513914
4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalene-1-carboxylic acid
CID 67483815

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-[2,3-dimethyl-4-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]phenyl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[(E)-[2,3-dimethyl-4-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]phenyl]methylideneamino]-4-hydroxybenzamide (CID 59092492) is 3-chloro-N-[(E)-[2,3-dimethyl-4-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]phenyl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[(E)-[2,3-dimethyl-4-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]phenyl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[(E)-[2,3-dimethyl-4-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]phenyl]methylideneamino]-4-hydroxybenzamide is Cc1c(/C=N/NC(=O)c2ccc(O)c(Cl)c2)ccc(N2CCN(CCn3cccc3)CC2)c1C.
What is the InChIKey of 3-chloro-N-[(E)-[2,3-dimethyl-4-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]phenyl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is GDWXCGLUYUYTSP-MTDXEUNCSA-N. The full InChI is InChI=1S/C26H30ClN5O2/c1-19-20(2)24(32-15-13-31(14-16-32)12-11-30-9-3-4-10-30)7-5-22(19)18-28-29-26(34)21-6-8-25(33)23(27)17-21/h3-10,17-18,33H,11-16H2,1-2H3,(H,29,34)/b28-18+.
What are the key properties of 3-chloro-N-[(E)-[2,3-dimethyl-4-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]phenyl]methylideneamino]-4-hydroxybenzamide?
3-chloro-N-[(E)-[2,3-dimethyl-4-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]phenyl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 480.01 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-[2,3-dimethyl-4-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]phenyl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 59092492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).