N'-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)propanediamide

C22H32N4O4 — CID 94863688

IUPACN'-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)propanediamide
SMILESCC(C)CNC(=O)CC(=O)N/N=C/c1ccc(OCC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C22H32N4O4/c1-16(2)13-23-20(27)12-21(28)26-24-14-17-8-10-19(11-9-17)30-15-22(29)25-18-6-4-3-5-7-18/h8-11,14,16,18H,3-7,12-13,15H2,1-2H3,(H,23,27)(H,25,29)(H,26,28)/b24-14+
InChIKeyPCGDIZZIPYHDMP-ZVHZXABRSA-N
MW416.52 g/mol
LogP2.13
Rot. Bonds10

About N'-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)propanediamide

N'-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)propanediamide (PubChem CID 94863688) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is N'-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)propanediamide.

Molecular Properties

Compound NameN'-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)propanediamide
PubChem CID94863688
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC NameN'-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)propanediamide
SMILESCC(C)CNC(=O)CC(=O)N/N=C/c1ccc(OCC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C22H32N4O4/c1-16(2)13-23-20(27)12-21(28)26-24-14-17-8-10-19(11-9-17)30-15-22(29)25-18-6-4-3-5-7-18/h8-11,14,16,18H,3-7,12-13,15H2,1-2H3,(H,23,27)(H,25,29)(H,26,28)/b24-14+
InChIKeyPCGDIZZIPYHDMP-ZVHZXABRSA-N
XLogP2.13
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-cyclohexyl-N'-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide
CID 3829252
N-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-methylpropanamide
CID 94833194
N'-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide
CID 94863500
N-(2-methylpropyl)-N'-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]propanediamide
CID 94832154
N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 6035728
N'-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 94863537
N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126035170
N-(2-chlorophenyl)-N'-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 94863613
N'-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 94832956
N'-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-cyclohexyloxamide
CID 94863520
N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 126189913
2-[4-(1-aminoethyl)phenoxy]-N-cyclopentylacetamide
CID 43186036

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)propanediamide?
The IUPAC name of N'-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)propanediamide (CID 94863688) is N'-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)propanediamide.
What is the SMILES notation for N'-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)propanediamide?
The canonical SMILES for N'-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)propanediamide is CC(C)CNC(=O)CC(=O)N/N=C/c1ccc(OCC(=O)NC2CCCCC2)cc1.
What is the InChIKey of N'-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)propanediamide?
The InChIKey is PCGDIZZIPYHDMP-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-16(2)13-23-20(27)12-21(28)26-24-14-17-8-10-19(11-9-17)30-15-22(29)25-18-6-4-3-5-7-18/h8-11,14,16,18H,3-7,12-13,15H2,1-2H3,(H,23,27)(H,25,29)(H,26,28)/b24-14+.
What are the key properties of N'-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)propanediamide?
N'-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)propanediamide has a molecular weight of 416.52 g/mol, XLogP of 2.13, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)propanediamide is sourced from PubChem (CID 94863688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).