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

C21H18ClN3O2 — CID 72514389

IUPACN-[[4-(3-aminoprop-1-enyl)naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESNCC=Cc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C21H18ClN3O2/c22-19-12-15(9-10-20(19)26)21(27)25-24-13-16-8-7-14(4-3-11-23)17-5-1-2-6-18(16)17/h1-10,12-13,26H,11,23H2,(H,25,27)
InChIKeyJMMRQPYNHYXFNE-UHFFFAOYSA-N
MW379.85 g/mol
LogP3.93
Rot. Bonds5

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

N-[[4-(3-aminoprop-1-enyl)naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide (PubChem CID 72514389) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is N-[[4-(3-aminoprop-1-enyl)naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[[4-(3-aminoprop-1-enyl)naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
PubChem CID72514389
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC NameN-[[4-(3-aminoprop-1-enyl)naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESNCC=Cc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C21H18ClN3O2/c22-19-12-15(9-10-20(19)26)21(27)25-24-13-16-8-7-14(4-3-11-23)17-5-1-2-6-18(16)17/h1-10,12-13,26H,11,23H2,(H,25,27)
InChIKeyJMMRQPYNHYXFNE-UHFFFAOYSA-N
XLogP3.93
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.93
H-Bond Donors ≤ 53
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'}

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Related Compounds

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
N-[[4-[2-(1-aminocyclohexyl)ethenyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 54074918
4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalene-1-carboxylic acid
CID 67483815
3-chloro-N-[[4-[3-(diethylamino)-3-oxoprop-1-enyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514360
5-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]pent-4-ynoic acid
CID 72514485
3-chloro-4-hydroxy-N-[(E)-[4-(2-hydroxyethoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59092381
3-chloro-4-hydroxy-N-[[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide
CID 72514584
3,4-dihydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135442286
3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 87419196
[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]methyl N-propan-2-ylcarbamate
CID 59092077
3-chloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59091778

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-aminoprop-1-enyl)naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The IUPAC name of N-[[4-(3-aminoprop-1-enyl)naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide (CID 72514389) is N-[[4-(3-aminoprop-1-enyl)naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide.
What is the SMILES notation for N-[[4-(3-aminoprop-1-enyl)naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The canonical SMILES for N-[[4-(3-aminoprop-1-enyl)naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide is NCC=Cc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12.
What is the InChIKey of N-[[4-(3-aminoprop-1-enyl)naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The InChIKey is JMMRQPYNHYXFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c22-19-12-15(9-10-20(19)26)21(27)25-24-13-16-8-7-14(4-3-11-23)17-5-1-2-6-18(16)17/h1-10,12-13,26H,11,23H2,(H,25,27).
What are the key properties of N-[[4-(3-aminoprop-1-enyl)naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
N-[[4-(3-aminoprop-1-enyl)naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide has a molecular weight of 379.85 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-aminoprop-1-enyl)naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide is sourced from PubChem (CID 72514389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).