1-[6-[2-[(2-methylpropan-2-yl)oxy]ethyl-(2-propan-2-yloxyethyl)amino]hexyl]pyrrole-2,5-dione

C21H38N2O4 — CID 168747494

IUPAC1-[6-[2-[(2-methylpropan-2-yl)oxy]ethyl-(2-propan-2-yloxyethyl)amino]hexyl]pyrrole-2,5-dione
SMILESCC(C)OCCN(CCCCCCN1C(=O)C=CC1=O)CCOC(C)(C)C
InChIInChI=1S/C21H38N2O4/c1-18(2)26-16-14-22(15-17-27-21(3,4)5)12-8-6-7-9-13-23-19(24)10-11-20(23)25/h10-11,18H,6-9,12-17H2,1-5H3
InChIKeyJCUZIPIQYCWNSN-UHFFFAOYSA-N
MW382.55 g/mol
LogP3.01
Rot. Bonds14

About 1-[6-[2-[(2-methylpropan-2-yl)oxy]ethyl-(2-propan-2-yloxyethyl)amino]hexyl]pyrrole-2,5-dione

1-[6-[2-[(2-methylpropan-2-yl)oxy]ethyl-(2-propan-2-yloxyethyl)amino]hexyl]pyrrole-2,5-dione (PubChem CID 168747494) has the molecular formula C21H38N2O4 and a molecular weight of 382.55 g/mol. Its IUPAC name is 1-[6-[2-[(2-methylpropan-2-yl)oxy]ethyl-(2-propan-2-yloxyethyl)amino]hexyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[6-[2-[(2-methylpropan-2-yl)oxy]ethyl-(2-propan-2-yloxyethyl)amino]hexyl]pyrrole-2,5-dione
PubChem CID168747494
Molecular FormulaC21H38N2O4
Molecular Weight382.55 g/mol
Exact Mass382.28
IUPAC Name1-[6-[2-[(2-methylpropan-2-yl)oxy]ethyl-(2-propan-2-yloxyethyl)amino]hexyl]pyrrole-2,5-dione
SMILESCC(C)OCCN(CCCCCCN1C(=O)C=CC1=O)CCOC(C)(C)C
InChIInChI=1S/C21H38N2O4/c1-18(2)26-16-14-22(15-17-27-21(3,4)5)12-8-6-7-9-13-23-19(24)10-11-20(23)25/h10-11,18H,6-9,12-17H2,1-5H3
InChIKeyJCUZIPIQYCWNSN-UHFFFAOYSA-N
XLogP3.01
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[(2-methylpropan-2-yl)oxy]ethyl-(2-propan-2-yloxyethyl)amino]hexyl]pyrrole-2,5-dione?
The IUPAC name of 1-[6-[2-[(2-methylpropan-2-yl)oxy]ethyl-(2-propan-2-yloxyethyl)amino]hexyl]pyrrole-2,5-dione (CID 168747494) is 1-[6-[2-[(2-methylpropan-2-yl)oxy]ethyl-(2-propan-2-yloxyethyl)amino]hexyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[6-[2-[(2-methylpropan-2-yl)oxy]ethyl-(2-propan-2-yloxyethyl)amino]hexyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[6-[2-[(2-methylpropan-2-yl)oxy]ethyl-(2-propan-2-yloxyethyl)amino]hexyl]pyrrole-2,5-dione is CC(C)OCCN(CCCCCCN1C(=O)C=CC1=O)CCOC(C)(C)C.
What is the InChIKey of 1-[6-[2-[(2-methylpropan-2-yl)oxy]ethyl-(2-propan-2-yloxyethyl)amino]hexyl]pyrrole-2,5-dione?
The InChIKey is JCUZIPIQYCWNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O4/c1-18(2)26-16-14-22(15-17-27-21(3,4)5)12-8-6-7-9-13-23-19(24)10-11-20(23)25/h10-11,18H,6-9,12-17H2,1-5H3.
What are the key properties of 1-[6-[2-[(2-methylpropan-2-yl)oxy]ethyl-(2-propan-2-yloxyethyl)amino]hexyl]pyrrole-2,5-dione?
1-[6-[2-[(2-methylpropan-2-yl)oxy]ethyl-(2-propan-2-yloxyethyl)amino]hexyl]pyrrole-2,5-dione has a molecular weight of 382.55 g/mol, XLogP of 3.01, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[(2-methylpropan-2-yl)oxy]ethyl-(2-propan-2-yloxyethyl)amino]hexyl]pyrrole-2,5-dione is sourced from PubChem (CID 168747494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).