N-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide

C25H34N4O3 — CID 111686344

IUPACN-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCC(C)Oc1ccccc1C
InChIInChI=1S/C25H34N4O3/c1-4-26-25(27-16-19(3)32-22-12-6-5-9-18(22)2)28-17-20-10-7-11-21(15-20)29-24(30)23-13-8-14-31-23/h5-7,9-12,15,19,23H,4,8,13-14,16-17H2,1-3H3,(H,29,30)(H2,26,27,28)
InChIKeyAAKIVTITGIDMLY-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.64
Rot. Bonds9

About N-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide

N-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide (PubChem CID 111686344) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
PubChem CID111686344
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC NameN-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCC(C)Oc1ccccc1C
InChIInChI=1S/C25H34N4O3/c1-4-26-25(27-16-19(3)32-22-12-6-5-9-18(22)2)28-17-20-10-7-11-21(15-20)29-24(30)23-13-8-14-31-23/h5-7,9-12,15,19,23H,4,8,13-14,16-17H2,1-3H3,(H,29,30)(H2,26,27,28)
InChIKeyAAKIVTITGIDMLY-UHFFFAOYSA-N
XLogP3.64
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111677853
N-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111178604
N-[3-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110918381
N-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111687087
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 110952624
N-[3-[[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111709691
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110952623
N-[3-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111931514
N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111900989
N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111407799
N-[3-[[[ethylamino-[(3-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111250637
N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111339198

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide (CID 111686344) is N-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide is CCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCC(C)Oc1ccccc1C.
What is the InChIKey of N-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide?
The InChIKey is AAKIVTITGIDMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-4-26-25(27-16-19(3)32-22-12-6-5-9-18(22)2)28-17-20-10-7-11-21(15-20)29-24(30)23-13-8-14-31-23/h5-7,9-12,15,19,23H,4,8,13-14,16-17H2,1-3H3,(H,29,30)(H2,26,27,28).
What are the key properties of N-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide?
N-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide has a molecular weight of 438.57 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 111686344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).