[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethyl]carbamate

C26H37N3O4 — CID 88567863

IUPAC[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethyl]carbamate
SMILESCOCCCC/C(=N\OCCNC(=O)Oc1cccc([C@H](C)N(C)C)c1)c1ccc(C)cc1
InChIInChI=1S/C26H37N3O4/c1-20-12-14-22(15-13-20)25(11-6-7-17-31-5)28-32-18-16-27-26(30)33-24-10-8-9-23(19-24)21(2)29(3)4/h8-10,12-15,19,21H,6-7,11,16-18H2,1-5H3,(H,27,30)/b28-25+/t21-/m0/s1
InChIKeyBSAXEGOIFRTYGR-JLGRXMNQSA-N
MW455.60 g/mol
LogP4.94
Rot. Bonds13

About [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethyl]carbamate

[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethyl]carbamate (PubChem CID 88567863) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethyl]carbamate.

Molecular Properties

Compound Name[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethyl]carbamate
PubChem CID88567863
Molecular FormulaC26H37N3O4
Molecular Weight455.60 g/mol
Exact Mass455.28
IUPAC Name[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethyl]carbamate
SMILESCOCCCC/C(=N\OCCNC(=O)Oc1cccc([C@H](C)N(C)C)c1)c1ccc(C)cc1
InChIInChI=1S/C26H37N3O4/c1-20-12-14-22(15-13-20)25(11-6-7-17-31-5)28-32-18-16-27-26(30)33-24-10-8-9-23(19-24)21(2)29(3)4/h8-10,12-15,19,21H,6-7,11,16-18H2,1-5H3,(H,27,30)/b28-25+/t21-/m0/s1
InChIKeyBSAXEGOIFRTYGR-JLGRXMNQSA-N
XLogP4.94
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethyl]carbamate?
The IUPAC name of [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethyl]carbamate (CID 88567863) is [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethyl]carbamate.
What is the SMILES notation for [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethyl]carbamate?
The canonical SMILES for [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethyl]carbamate is COCCCC/C(=N\OCCNC(=O)Oc1cccc([C@H](C)N(C)C)c1)c1ccc(C)cc1.
What is the InChIKey of [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethyl]carbamate?
The InChIKey is BSAXEGOIFRTYGR-JLGRXMNQSA-N. The full InChI is InChI=1S/C26H37N3O4/c1-20-12-14-22(15-13-20)25(11-6-7-17-31-5)28-32-18-16-27-26(30)33-24-10-8-9-23(19-24)21(2)29(3)4/h8-10,12-15,19,21H,6-7,11,16-18H2,1-5H3,(H,27,30)/b28-25+/t21-/m0/s1.
What are the key properties of [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethyl]carbamate?
[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethyl]carbamate has a molecular weight of 455.60 g/mol, XLogP of 4.94, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethyl]carbamate is sourced from PubChem (CID 88567863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).