N-[[4-[2-(1-aminocyclohexyl)ethynyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide

C26H24ClN3O2 — CID 54009670

IUPACN-[[4-[2-(1-aminocyclohexyl)ethynyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESNC1(C#Cc2ccc(C=NNC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)CCCCC1
InChIInChI=1S/C26H24ClN3O2/c27-23-16-19(10-11-24(23)31)25(32)30-29-17-20-9-8-18(21-6-2-3-7-22(20)21)12-15-26(28)13-4-1-5-14-26/h2-3,6-11,16-17,31H,1,4-5,13-14,28H2,(H,30,32)
InChIKeyKRKIWORHPMXXRE-UHFFFAOYSA-N
MW445.95 g/mol
LogP4.98
Rot. Bonds3

About N-[[4-[2-(1-aminocyclohexyl)ethynyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide

N-[[4-[2-(1-aminocyclohexyl)ethynyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide (PubChem CID 54009670) has the molecular formula C26H24ClN3O2 and a molecular weight of 445.95 g/mol. Its IUPAC name is N-[[4-[2-(1-aminocyclohexyl)ethynyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[[4-[2-(1-aminocyclohexyl)ethynyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
PubChem CID54009670
Molecular FormulaC26H24ClN3O2
Molecular Weight445.95 g/mol
Exact Mass445.16
IUPAC NameN-[[4-[2-(1-aminocyclohexyl)ethynyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESNC1(C#Cc2ccc(C=NNC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)CCCCC1
InChIInChI=1S/C26H24ClN3O2/c27-23-16-19(10-11-24(23)31)25(32)30-29-17-20-9-8-18(21-6-2-3-7-22(20)21)12-15-26(28)13-4-1-5-14-26/h2-3,6-11,16-17,31H,1,4-5,13-14,28H2,(H,30,32)
InChIKeyKRKIWORHPMXXRE-UHFFFAOYSA-N
XLogP4.98
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.98
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[2-(1-aminocyclohexyl)ethenyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 54074918
N-[(E)-[3-[2-(1-aminocyclohexyl)ethynyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59092457
N-[[3-[2-(1-aminocyclohexyl)ethynyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 72514439
5-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]pent-4-ynoic acid
CID 72514485
3-chloro-N-[(E)-(4-fluoronaphthalen-1-yl)methylideneamino]-4-hydroxybenzamide
CID 59092067
N-[[4-(3-aminoprop-1-enyl)naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 72514389
4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalene-1-carboxylic acid
CID 67483815
[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]methyl N-cyclohexylcarbamate
CID 67483232
3-chloro-4-hydroxy-N-[[4-(3-phenylprop-1-enyl)naphthalen-1-yl]methylideneamino]benzamide
CID 72513914
3,4-dihydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135442286
3-chloro-4-hydroxy-N-[(E)-[4-(2-hydroxyethoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59092381
[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]methyl N-propan-2-ylcarbamate
CID 59092077

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(1-aminocyclohexyl)ethynyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The IUPAC name of N-[[4-[2-(1-aminocyclohexyl)ethynyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide (CID 54009670) is N-[[4-[2-(1-aminocyclohexyl)ethynyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide.
What is the SMILES notation for N-[[4-[2-(1-aminocyclohexyl)ethynyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The canonical SMILES for N-[[4-[2-(1-aminocyclohexyl)ethynyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide is NC1(C#Cc2ccc(C=NNC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)CCCCC1.
What is the InChIKey of N-[[4-[2-(1-aminocyclohexyl)ethynyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The InChIKey is KRKIWORHPMXXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2/c27-23-16-19(10-11-24(23)31)25(32)30-29-17-20-9-8-18(21-6-2-3-7-22(20)21)12-15-26(28)13-4-1-5-14-26/h2-3,6-11,16-17,31H,1,4-5,13-14,28H2,(H,30,32).
What are the key properties of N-[[4-[2-(1-aminocyclohexyl)ethynyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
N-[[4-[2-(1-aminocyclohexyl)ethynyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide has a molecular weight of 445.95 g/mol, XLogP of 4.98, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(1-aminocyclohexyl)ethynyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide is sourced from PubChem (CID 54009670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).