3-chloro-N-[(E)-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide

C28H30ClN3O4 — CID 59092487

IUPAC3-chloro-N-[(E)-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
SMILESCOc1cc(OCCCCN2CCc3ccccc3C2)ccc1/C=N/NC(=O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C28H30ClN3O4/c1-35-27-17-24(36-15-5-4-13-32-14-12-20-6-2-3-7-23(20)19-32)10-8-22(27)18-30-31-28(34)21-9-11-26(33)25(29)16-21/h2-3,6-11,16-18,33H,4-5,12-15,19H2,1H3,(H,31,34)/b30-18+
InChIKeyTVKKKHFRRHDDBW-UXHLAJHPSA-N
MW508.02 g/mol
LogP5.04
Rot. Bonds10

About 3-chloro-N-[(E)-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[(E)-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide (PubChem CID 59092487) has the molecular formula C28H30ClN3O4 and a molecular weight of 508.02 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
PubChem CID59092487
Molecular FormulaC28H30ClN3O4
Molecular Weight508.02 g/mol
Exact Mass507.19
IUPAC Name3-chloro-N-[(E)-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
SMILESCOc1cc(OCCCCN2CCc3ccccc3C2)ccc1/C=N/NC(=O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C28H30ClN3O4/c1-35-27-17-24(36-15-5-4-13-32-14-12-20-6-2-3-7-23(20)19-32)10-8-22(27)18-30-31-28(34)21-9-11-26(33)25(29)16-21/h2-3,6-11,16-18,33H,4-5,12-15,19H2,1H3,(H,31,34)/b30-18+
InChIKeyTVKKKHFRRHDDBW-UXHLAJHPSA-N
XLogP5.04
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]-8-methoxynaphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514630
3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 87419292
N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-(1-hydroxyethyl)phenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 87419230
N-[(E)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-2-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091644
3,4-dichloro-N-[(2,4-dimethoxyphenyl)methylideneamino]benzamide
CID 3367156
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
3-chloro-N-[(E)-[4-[(3-cyanobenzoyl)amino]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 22999322
3-chloro-N-[(E)-[4-[[2-(3-chlorophenyl)acetyl]amino]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 22999330
N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 3538909
3-chloro-N-[(E)-[4-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092089
1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyethyl]piperidine-4-carboxylic acid
CID 22999377

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[(E)-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide (CID 59092487) is 3-chloro-N-[(E)-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[(E)-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[(E)-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide is COc1cc(OCCCCN2CCc3ccccc3C2)ccc1/C=N/NC(=O)c1ccc(O)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(E)-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is TVKKKHFRRHDDBW-UXHLAJHPSA-N. The full InChI is InChI=1S/C28H30ClN3O4/c1-35-27-17-24(36-15-5-4-13-32-14-12-20-6-2-3-7-23(20)19-32)10-8-22(27)18-30-31-28(34)21-9-11-26(33)25(29)16-21/h2-3,6-11,16-18,33H,4-5,12-15,19H2,1H3,(H,31,34)/b30-18+.
What are the key properties of 3-chloro-N-[(E)-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide?
3-chloro-N-[(E)-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 508.02 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2-methoxyphenyl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 59092487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).