N-[(E)-[4-[[(1-amino-4-methyl-1-oxopentan-2-yl)amino]methyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide

C26H27N5O3 — CID 59092015

IUPACN-[(E)-[4-[[(1-amino-4-methyl-1-oxopentan-2-yl)amino]methyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide
SMILESCC(C)CC(NCc1ccc(/C=N/NC(=O)c2ccc(O)c(C#N)c2)c2ccccc12)C(N)=O
InChIInChI=1S/C26H27N5O3/c1-16(2)11-23(25(28)33)29-14-18-7-8-19(22-6-4-3-5-21(18)22)15-30-31-26(34)17-9-10-24(32)20(12-17)13-27/h3-10,12,15-16,23,29,32H,11,14H2,1-2H3,(H2,28,33)(H,31,34)/b30-15+
InChIKeyLOIGMEHCCBVEKC-FJEPWZHXSA-N
MW457.53 g/mol
LogP3.17
Rot. Bonds9

About N-[(E)-[4-[[(1-amino-4-methyl-1-oxopentan-2-yl)amino]methyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide

N-[(E)-[4-[[(1-amino-4-methyl-1-oxopentan-2-yl)amino]methyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide (PubChem CID 59092015) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[(E)-[4-[[(1-amino-4-methyl-1-oxopentan-2-yl)amino]methyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-[[(1-amino-4-methyl-1-oxopentan-2-yl)amino]methyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide
PubChem CID59092015
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC NameN-[(E)-[4-[[(1-amino-4-methyl-1-oxopentan-2-yl)amino]methyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide
SMILESCC(C)CC(NCc1ccc(/C=N/NC(=O)c2ccc(O)c(C#N)c2)c2ccccc12)C(N)=O
InChIInChI=1S/C26H27N5O3/c1-16(2)11-23(25(28)33)29-14-18-7-8-19(22-6-4-3-5-21(18)22)15-30-31-26(34)17-9-10-24(32)20(12-17)13-27/h3-10,12,15-16,23,29,32H,11,14H2,1-2H3,(H2,28,33)(H,31,34)/b30-15+
InChIKeyLOIGMEHCCBVEKC-FJEPWZHXSA-N
XLogP3.17
TPSA140.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-cyano-4-hydroxy-N-[(E)-[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide
CID 59091935
3-chloro-N-[[4-[[1-(4-chlorophenyl)ethylamino]methyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514241
3-cyano-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide
CID 59091575
3-cyano-N-[[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514128
N-[(E)-[4-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091609
3-chloro-4-hydroxy-N-[[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide
CID 72514584
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
[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]methyl N-propan-2-ylcarbamate
CID 59092077
N-[[4-[[2-(1-benzothiophen-3-yl)acetyl]amino]-2-methoxyphenyl]methylideneamino]-3-cyano-4-hydroxybenzamide
CID 67483206
3-chloro-N-[[4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514283
3-chloro-N-[[4-[2-[2-(2,6-dichlorophenyl)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514298

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[[(1-amino-4-methyl-1-oxopentan-2-yl)amino]methyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide?
The IUPAC name of N-[(E)-[4-[[(1-amino-4-methyl-1-oxopentan-2-yl)amino]methyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide (CID 59092015) is N-[(E)-[4-[[(1-amino-4-methyl-1-oxopentan-2-yl)amino]methyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide.
What is the SMILES notation for N-[(E)-[4-[[(1-amino-4-methyl-1-oxopentan-2-yl)amino]methyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide?
The canonical SMILES for N-[(E)-[4-[[(1-amino-4-methyl-1-oxopentan-2-yl)amino]methyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide is CC(C)CC(NCc1ccc(/C=N/NC(=O)c2ccc(O)c(C#N)c2)c2ccccc12)C(N)=O.
What is the InChIKey of N-[(E)-[4-[[(1-amino-4-methyl-1-oxopentan-2-yl)amino]methyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide?
The InChIKey is LOIGMEHCCBVEKC-FJEPWZHXSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-16(2)11-23(25(28)33)29-14-18-7-8-19(22-6-4-3-5-21(18)22)15-30-31-26(34)17-9-10-24(32)20(12-17)13-27/h3-10,12,15-16,23,29,32H,11,14H2,1-2H3,(H2,28,33)(H,31,34)/b30-15+.
What are the key properties of N-[(E)-[4-[[(1-amino-4-methyl-1-oxopentan-2-yl)amino]methyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide?
N-[(E)-[4-[[(1-amino-4-methyl-1-oxopentan-2-yl)amino]methyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide has a molecular weight of 457.53 g/mol, XLogP of 3.17, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[[(1-amino-4-methyl-1-oxopentan-2-yl)amino]methyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide is sourced from PubChem (CID 59092015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).