N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl(naphthalen-1-ylmethyl)amino]ethyl]amino]acetamide

C28H37N5O2 — CID 137136946

IUPACN-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl(naphthalen-1-ylmethyl)amino]ethyl]amino]acetamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)CN(C)CCN(C)Cc2cccc3ccccc23)c(O)c1
InChIInChI=1S/C28H37N5O2/c1-5-33(6-2)25-15-14-23(27(34)18-25)19-29-30-28(35)21-32(4)17-16-31(3)20-24-12-9-11-22-10-7-8-13-26(22)24/h7-15,18-19,34H,5-6,16-17,20-21H2,1-4H3,(H,30,35)/b29-19+
InChIKeyALAVISDMMZIGEP-VUTHCHCSSA-N
MW475.64 g/mol
LogP3.91
Rot. Bonds12

About N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl(naphthalen-1-ylmethyl)amino]ethyl]amino]acetamide

N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl(naphthalen-1-ylmethyl)amino]ethyl]amino]acetamide (PubChem CID 137136946) has the molecular formula C28H37N5O2 and a molecular weight of 475.64 g/mol. Its IUPAC name is N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl(naphthalen-1-ylmethyl)amino]ethyl]amino]acetamide.

Molecular Properties

Compound NameN-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl(naphthalen-1-ylmethyl)amino]ethyl]amino]acetamide
PubChem CID137136946
Molecular FormulaC28H37N5O2
Molecular Weight475.64 g/mol
Exact Mass475.29
IUPAC NameN-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl(naphthalen-1-ylmethyl)amino]ethyl]amino]acetamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)CN(C)CCN(C)Cc2cccc3ccccc23)c(O)c1
InChIInChI=1S/C28H37N5O2/c1-5-33(6-2)25-15-14-23(27(34)18-25)19-29-30-28(35)21-32(4)17-16-31(3)20-24-12-9-11-22-10-7-8-13-26(22)24/h7-15,18-19,34H,5-6,16-17,20-21H2,1-4H3,(H,30,35)/b29-19+
InChIKeyALAVISDMMZIGEP-VUTHCHCSSA-N
XLogP3.91
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-(3-Allyl-2-hydroxybenzylidene)hydrazino)-N-(4-methylphenyl)-2-oxoacetamide
CID 135433321
2-anilino-N'-[(1E)-(2-hydroxy-1-naphthyl)methylene]acetohydrazide
CID 135699116
2-[(4-Fluorophenyl)amino]-N'-[(E)-(2-hydroxynaphthalen-1-YL)methylidene]acetohydrazide
CID 135745098
N'-(3-allyl-2-hydroxybenzylidene)-2-(4-toluidino)propanohydrazide
CID 135401434
N'-[(1E)-(3-allyl-2-hydroxyphenyl)methylene]-2-(1-naphthylamino)acetohydrazide
CID 135420093
(3,4-Dihydro-2H-quinolin-1-yl)-acetic acid [1-(2-hydroxy-naphthalen-1-yl)-meth-(E)-ylidene]-hydrazide
CID 135484398
5-(Diethylamino)-2-({[4-(2,4-dimethylbenzyl)-1-piperazinyl]imino}methyl)phenol
CID 135498017
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]acetamide
CID 145978256
5-(Diethylamino)-2-(((4-(1-naphthylmethyl)-1-piperazinyl)imino)methyl)phenol
CID 135501766
US10196346, Example 10
CID 137129817
US10196346, Example 33
CID 135896354
US10196346, Example 23
CID 137129814

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl(naphthalen-1-ylmethyl)amino]ethyl]amino]acetamide?
The IUPAC name of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl(naphthalen-1-ylmethyl)amino]ethyl]amino]acetamide (CID 137136946) is N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl(naphthalen-1-ylmethyl)amino]ethyl]amino]acetamide.
What is the SMILES notation for N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl(naphthalen-1-ylmethyl)amino]ethyl]amino]acetamide?
The canonical SMILES for N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl(naphthalen-1-ylmethyl)amino]ethyl]amino]acetamide is CCN(CC)c1ccc(/C=N/NC(=O)CN(C)CCN(C)Cc2cccc3ccccc23)c(O)c1.
What is the InChIKey of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl(naphthalen-1-ylmethyl)amino]ethyl]amino]acetamide?
The InChIKey is ALAVISDMMZIGEP-VUTHCHCSSA-N. The full InChI is InChI=1S/C28H37N5O2/c1-5-33(6-2)25-15-14-23(27(34)18-25)19-29-30-28(35)21-32(4)17-16-31(3)20-24-12-9-11-22-10-7-8-13-26(22)24/h7-15,18-19,34H,5-6,16-17,20-21H2,1-4H3,(H,30,35)/b29-19+.
What are the key properties of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl(naphthalen-1-ylmethyl)amino]ethyl]amino]acetamide?
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl(naphthalen-1-ylmethyl)amino]ethyl]amino]acetamide has a molecular weight of 475.64 g/mol, XLogP of 3.91, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl(naphthalen-1-ylmethyl)amino]ethyl]amino]acetamide is sourced from PubChem (CID 137136946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).