3-chloro-N-[(E)-[4-[3-(diethylamino)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide

C21H22ClN3O2 — CID 59092719

IUPAC3-chloro-N-[(E)-[4-[3-(diethylamino)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide
SMILESCCN(CC)CC#Cc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C21H22ClN3O2/c1-3-25(4-2)13-5-6-16-7-9-17(10-8-16)15-23-24-21(27)18-11-12-20(26)19(22)14-18/h7-12,14-15,26H,3-4,13H2,1-2H3,(H,24,27)/b23-15+
InChIKeyDQQOTOJHHFJTPM-HZHRSRAPSA-N
MW383.88 g/mol
LogP3.50
Rot. Bonds6

About 3-chloro-N-[(E)-[4-[3-(diethylamino)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[(E)-[4-[3-(diethylamino)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide (PubChem CID 59092719) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[4-[3-(diethylamino)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-[4-[3-(diethylamino)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide
PubChem CID59092719
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name3-chloro-N-[(E)-[4-[3-(diethylamino)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide
SMILESCCN(CC)CC#Cc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C21H22ClN3O2/c1-3-25(4-2)13-5-6-16-7-9-17(10-8-16)15-23-24-21(27)18-11-12-20(26)19(22)14-18/h7-12,14-15,26H,3-4,13H2,1-2H3,(H,24,27)/b23-15+
InChIKeyDQQOTOJHHFJTPM-HZHRSRAPSA-N
XLogP3.50
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-hydroxy-N-[(E)-[4-(3-hydroxybut-1-ynyl)phenyl]methylideneamino]benzamide
CID 59092022
3-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]prop-2-ynoic acid
CID 72514511
3-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]prop-2-ynoic acid
CID 59092542
3-chloro-4-hydroxy-N-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methylideneamino]benzamide
CID 54447185
3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylphenyl)sulfonylethynyl]phenyl]methylideneamino]benzamide
CID 59092300
5-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]pent-4-enoic acid
CID 72514634
3-chloro-N-[(E)-[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide
CID 59092155
3-chloro-4-hydroxy-N-[[4-(3-phenoxyprop-1-enyl)phenyl]methylideneamino]benzamide
CID 72514576
5-[5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid
CID 59092721
5-[5-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid
CID 72514646
4-chloro-N-[[4-(diethylamino)phenyl]methylideneamino]benzamide
CID 872196
3-chloro-N-[[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]-4,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 72514524

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-[4-[3-(diethylamino)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[(E)-[4-[3-(diethylamino)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide (CID 59092719) is 3-chloro-N-[(E)-[4-[3-(diethylamino)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[(E)-[4-[3-(diethylamino)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[(E)-[4-[3-(diethylamino)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide is CCN(CC)CC#Cc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[(E)-[4-[3-(diethylamino)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is DQQOTOJHHFJTPM-HZHRSRAPSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-3-25(4-2)13-5-6-16-7-9-17(10-8-16)15-23-24-21(27)18-11-12-20(26)19(22)14-18/h7-12,14-15,26H,3-4,13H2,1-2H3,(H,24,27)/b23-15+.
What are the key properties of 3-chloro-N-[(E)-[4-[3-(diethylamino)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide?
3-chloro-N-[(E)-[4-[3-(diethylamino)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 383.88 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-[4-[3-(diethylamino)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 59092719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).