3-cyano-4-hydroxy-N-[(E)-[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide

C24H23N3O3 — CID 59091935

IUPAC3-cyano-4-hydroxy-N-[(E)-[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide
SMILESCC(C)CC(O)c1ccc(/C=N/NC(=O)c2ccc(O)c(C#N)c2)c2ccccc12
InChIInChI=1S/C24H23N3O3/c1-15(2)11-23(29)21-9-7-17(19-5-3-4-6-20(19)21)14-26-27-24(30)16-8-10-22(28)18(12-16)13-25/h3-10,12,14-15,23,28-29H,11H2,1-2H3,(H,27,30)/b26-14+
InChIKeyQHSAPJRXCUGSNR-VULFUBBASA-N
MW401.47 g/mol
LogP4.26
Rot. Bonds6

About 3-cyano-4-hydroxy-N-[(E)-[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide

3-cyano-4-hydroxy-N-[(E)-[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide (PubChem CID 59091935) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-cyano-4-hydroxy-N-[(E)-[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-cyano-4-hydroxy-N-[(E)-[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide
PubChem CID59091935
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name3-cyano-4-hydroxy-N-[(E)-[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide
SMILESCC(C)CC(O)c1ccc(/C=N/NC(=O)c2ccc(O)c(C#N)c2)c2ccccc12
InChIInChI=1S/C24H23N3O3/c1-15(2)11-23(29)21-9-7-17(19-5-3-4-6-20(19)21)14-26-27-24(30)16-8-10-22(28)18(12-16)13-25/h3-10,12,14-15,23,28-29H,11H2,1-2H3,(H,27,30)/b26-14+
InChIKeyQHSAPJRXCUGSNR-VULFUBBASA-N
XLogP4.26
TPSA105.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide
CID 72514584
N-[(E)-[4-[[(1-amino-4-methyl-1-oxopentan-2-yl)amino]methyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide
CID 59092015
3-cyano-N-[[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514128
3-cyano-N-[[4-(cyclopentanecarbonylamino)naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514484
3,4-dihydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135442286
3-cyano-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide
CID 59091575
4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135542439
N-[[4-[[2-(1-benzothiophen-3-yl)acetyl]amino]-2-methoxyphenyl]methylideneamino]-3-cyano-4-hydroxybenzamide
CID 67483206
4-[(1S)-1-hydroxy-3-methylbutyl]naphthalene-1-carbaldehyde
CID 129391624
ethyl 2-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]-methoxycarbonylamino]-4-methylpentanoate
CID 87416915
3-chloro-N-[(E)-(4-fluoronaphthalen-1-yl)methylideneamino]-4-hydroxybenzamide
CID 59092067
5-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]pent-4-ynoic acid
CID 72514485

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-hydroxy-N-[(E)-[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide?
The IUPAC name of 3-cyano-4-hydroxy-N-[(E)-[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide (CID 59091935) is 3-cyano-4-hydroxy-N-[(E)-[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-cyano-4-hydroxy-N-[(E)-[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide?
The canonical SMILES for 3-cyano-4-hydroxy-N-[(E)-[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide is CC(C)CC(O)c1ccc(/C=N/NC(=O)c2ccc(O)c(C#N)c2)c2ccccc12.
What is the InChIKey of 3-cyano-4-hydroxy-N-[(E)-[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide?
The InChIKey is QHSAPJRXCUGSNR-VULFUBBASA-N. The full InChI is InChI=1S/C24H23N3O3/c1-15(2)11-23(29)21-9-7-17(19-5-3-4-6-20(19)21)14-26-27-24(30)16-8-10-22(28)18(12-16)13-25/h3-10,12,14-15,23,28-29H,11H2,1-2H3,(H,27,30)/b26-14+.
What are the key properties of 3-cyano-4-hydroxy-N-[(E)-[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide?
3-cyano-4-hydroxy-N-[(E)-[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide has a molecular weight of 401.47 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-hydroxy-N-[(E)-[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide is sourced from PubChem (CID 59091935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).