N-(2-methylpropyl)-N'-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]propanediamide

C21H30N4O5 — CID 94832154

IUPACN-(2-methylpropyl)-N'-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]propanediamide
SMILESCC(C)CNC(=O)CC(=O)N/N=C/c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C21H30N4O5/c1-15(2)11-22-19(26)10-20(27)25-24-12-16-5-7-17(8-6-16)30-14-21(28)23-13-18-4-3-9-29-18/h5-8,12,15,18H,3-4,9-11,13-14H2,1-2H3,(H,22,26)(H,23,28)(H,25,27)/b24-12+/t18-/m0/s1
InChIKeyOQXVJUQPNUNCEN-AMAFCZHPSA-N
MW418.49 g/mol
LogP0.97
Rot. Bonds11

About N-(2-methylpropyl)-N'-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]propanediamide

N-(2-methylpropyl)-N'-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]propanediamide (PubChem CID 94832154) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is N-(2-methylpropyl)-N'-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-N'-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]propanediamide
PubChem CID94832154
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC NameN-(2-methylpropyl)-N'-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]propanediamide
SMILESCC(C)CNC(=O)CC(=O)N/N=C/c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C21H30N4O5/c1-15(2)11-22-19(26)10-20(27)25-24-12-16-5-7-17(8-6-16)30-14-21(28)23-13-18-4-3-9-29-18/h5-8,12,15,18H,3-4,9-11,13-14H2,1-2H3,(H,22,26)(H,23,28)(H,25,27)/b24-12+/t18-/m0/s1
InChIKeyOQXVJUQPNUNCEN-AMAFCZHPSA-N
XLogP0.97
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-methyl-N-[(E)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]propanamide
CID 96842722
N'-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)propanediamide
CID 94863688
N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 94832397
4-fluoro-N-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]benzamide
CID 94833161
N',N'-diethyl-N-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832517
N-cyclohexyl-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832321
N-(4-methoxyphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832842
N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetamide
CID 27191296
3,4-dimethoxy-N-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylideneamino]benzamide
CID 5000951
2-oxo-N-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-2-piperidin-1-ylacetamide
CID 94832589
ethyl 4-[[2-oxo-2-[(2Z)-2-[[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylidene]hydrazinyl]acetyl]amino]benzoate
CID 94832934
N-(4-fluorophenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832691

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N'-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]propanediamide?
The IUPAC name of N-(2-methylpropyl)-N'-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]propanediamide (CID 94832154) is N-(2-methylpropyl)-N'-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]propanediamide.
What is the SMILES notation for N-(2-methylpropyl)-N'-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]propanediamide?
The canonical SMILES for N-(2-methylpropyl)-N'-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]propanediamide is CC(C)CNC(=O)CC(=O)N/N=C/c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1.
What is the InChIKey of N-(2-methylpropyl)-N'-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]propanediamide?
The InChIKey is OQXVJUQPNUNCEN-AMAFCZHPSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-15(2)11-22-19(26)10-20(27)25-24-12-16-5-7-17(8-6-16)30-14-21(28)23-13-18-4-3-9-29-18/h5-8,12,15,18H,3-4,9-11,13-14H2,1-2H3,(H,22,26)(H,23,28)(H,25,27)/b24-12+/t18-/m0/s1.
What are the key properties of N-(2-methylpropyl)-N'-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]propanediamide?
N-(2-methylpropyl)-N'-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]propanediamide has a molecular weight of 418.49 g/mol, XLogP of 0.97, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-N'-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]propanediamide is sourced from PubChem (CID 94832154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).