3-chloro-N-[[4-[3-(diethylamino)-3-oxoprop-1-enyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

C25H24ClN3O3 — CID 72514360

IUPAC3-chloro-N-[[4-[3-(diethylamino)-3-oxoprop-1-enyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESCCN(CC)C(=O)C=Cc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C25H24ClN3O3/c1-3-29(4-2)24(31)14-12-17-9-10-19(21-8-6-5-7-20(17)21)16-27-28-25(32)18-11-13-23(30)22(26)15-18/h5-16,30H,3-4H2,1-2H3,(H,28,32)
InChIKeySAHIFHGHNNIJLM-UHFFFAOYSA-N
MW449.94 g/mol
LogP4.84
Rot. Bonds7

About 3-chloro-N-[[4-[3-(diethylamino)-3-oxoprop-1-enyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[[4-[3-(diethylamino)-3-oxoprop-1-enyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 72514360) has the molecular formula C25H24ClN3O3 and a molecular weight of 449.94 g/mol. Its IUPAC name is 3-chloro-N-[[4-[3-(diethylamino)-3-oxoprop-1-enyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-[3-(diethylamino)-3-oxoprop-1-enyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
PubChem CID72514360
Molecular FormulaC25H24ClN3O3
Molecular Weight449.94 g/mol
Exact Mass449.15
IUPAC Name3-chloro-N-[[4-[3-(diethylamino)-3-oxoprop-1-enyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESCCN(CC)C(=O)C=Cc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C25H24ClN3O3/c1-3-29(4-2)24(31)14-12-17-9-10-19(21-8-6-5-7-20(17)21)16-27-28-25(32)18-11-13-23(30)22(26)15-18/h5-16,30H,3-4H2,1-2H3,(H,28,32)
InChIKeySAHIFHGHNNIJLM-UHFFFAOYSA-N
XLogP4.84
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(3-aminoprop-1-enyl)naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 72514389
3-chloro-4-hydroxy-N-[[4-(3-phenylprop-1-enyl)naphthalen-1-yl]methylideneamino]benzamide
CID 72513914
3-chloro-N-[(E)-(4-fluoronaphthalen-1-yl)methylideneamino]-4-hydroxybenzamide
CID 59092067
3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72513815
4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalene-1-carboxylic acid
CID 67483815
N-[[4-[2-(1-aminocyclohexyl)ethenyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 54074918
3-chloro-4-hydroxy-N-[[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide
CID 72514584
3-chloro-4-hydroxy-N-[(E)-[4-(2-hydroxyethoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59092381
3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 87419196
3-chloro-N-[(E)-[1-[2-(diethylamino)-2-oxoethyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 10873618
5-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]pent-4-ynoic acid
CID 72514485
4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-methyl-N-(naphthalen-1-ylmethyl)naphthalene-1-carboxamide
CID 59092095

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[3-(diethylamino)-3-oxoprop-1-enyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[[4-[3-(diethylamino)-3-oxoprop-1-enyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (CID 72514360) is 3-chloro-N-[[4-[3-(diethylamino)-3-oxoprop-1-enyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[[4-[3-(diethylamino)-3-oxoprop-1-enyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[[4-[3-(diethylamino)-3-oxoprop-1-enyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is CCN(CC)C(=O)C=Cc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12.
What is the InChIKey of 3-chloro-N-[[4-[3-(diethylamino)-3-oxoprop-1-enyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is SAHIFHGHNNIJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3/c1-3-29(4-2)24(31)14-12-17-9-10-19(21-8-6-5-7-20(17)21)16-27-28-25(32)18-11-13-23(30)22(26)15-18/h5-16,30H,3-4H2,1-2H3,(H,28,32).
What are the key properties of 3-chloro-N-[[4-[3-(diethylamino)-3-oxoprop-1-enyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
3-chloro-N-[[4-[3-(diethylamino)-3-oxoprop-1-enyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 449.94 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[3-(diethylamino)-3-oxoprop-1-enyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 72514360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).