N-benzyl-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide

C22H28N4O3 — CID 135401468

IUPACN-benzyl-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)CCC(=O)NCc2ccccc2)c(O)c1
InChIInChI=1S/C22H28N4O3/c1-3-26(4-2)19-11-10-18(20(27)14-19)16-24-25-22(29)13-12-21(28)23-15-17-8-6-5-7-9-17/h5-11,14,16,27H,3-4,12-13,15H2,1-2H3,(H,23,28)(H,25,29)/b24-16+
InChIKeySCYGJRMMVPVNGP-LFVJCYFKSA-N
MW396.49 g/mol
LogP2.79
Rot. Bonds10

About N-benzyl-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide

N-benzyl-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide (PubChem CID 135401468) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-benzyl-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide.

Molecular Properties

Compound NameN-benzyl-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide
PubChem CID135401468
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-benzyl-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)CCC(=O)NCc2ccccc2)c(O)c1
InChIInChI=1S/C22H28N4O3/c1-3-26(4-2)19-11-10-18(20(27)14-19)16-24-25-22(29)13-12-21(28)23-15-17-8-6-5-7-9-17/h5-11,14,16,27H,3-4,12-13,15H2,1-2H3,(H,23,28)(H,25,29)/b24-16+
InChIKeySCYGJRMMVPVNGP-LFVJCYFKSA-N
XLogP2.79
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

n'-(4-(Diethylamino)-2-hydroxybenzylidene)-2-hydroxybenzohydrazide
CID 135472454
1-(4-fluorophenyl)-N'-(2-hydroxybenzylidene)-5-oxo-3-pyrrolidinecarbohydrazide
CID 135536624
4-[(2E)-2-(2,4-dihydroxybenzylidene)hydrazino]-N-(4-methylphenyl)-4-oxobutanamide
CID 135620064
4-[(2E)-2-(2-hydroxybenzylidene)hydrazino]-N-(4-methylphenyl)-4-oxobutanamide
CID 135683576
2-Hydroxy-4-diethylaminobenzaldehyde 4-tert-butyl-benzoyl hydrazone
CID 135470886
N-(4-Fluorophenyl)-3-{N'-[(E)-(4-hydroxyphenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135625972
Benzylidenehydrazine derivative, 13
CID 135922678
N'-[(E)-[4-(Diethylamino)-2-hydroxyphenyl]methylidene]ethoxycarbohydrazide
CID 135401245
N'-(3-allyl-2-hydroxybenzylidene)-2-(4-toluidino)propanohydrazide
CID 135401434
N'-(3-allyl-2-hydroxybenzylidene)-4-[(4-methylphenyl)amino]butanohydrazide
CID 135425036
3-{N'-[(E)-(2-Hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}-N-(4-methylphenyl)propanamide
CID 135497967
4-[(2E)-2-(3-allyl-2-hydroxybenzylidene)hydrazino]-N-(4-fluorophenyl)-4-oxobutanamide
CID 135517031

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide?
The IUPAC name of N-benzyl-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide (CID 135401468) is N-benzyl-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide.
What is the SMILES notation for N-benzyl-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide?
The canonical SMILES for N-benzyl-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide is CCN(CC)c1ccc(/C=N/NC(=O)CCC(=O)NCc2ccccc2)c(O)c1.
What is the InChIKey of N-benzyl-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide?
The InChIKey is SCYGJRMMVPVNGP-LFVJCYFKSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-3-26(4-2)19-11-10-18(20(27)14-19)16-24-25-22(29)13-12-21(28)23-15-17-8-6-5-7-9-17/h5-11,14,16,27H,3-4,12-13,15H2,1-2H3,(H,23,28)(H,25,29)/b24-16+.
What are the key properties of N-benzyl-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide?
N-benzyl-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide has a molecular weight of 396.49 g/mol, XLogP of 2.79, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]butanediamide is sourced from PubChem (CID 135401468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).