2-[1,3-bis(1,3-dimethoxypropan-2-yloxy)propan-2-yloxy]-N-[4-[(Z)-2-(prop-1-en-2-ylamino)ethylideneamino]oxybutyl]acetamide

C24H47N3O9 — CID 59687886

IUPAC2-[1,3-bis(1,3-dimethoxypropan-2-yloxy)propan-2-yloxy]-N-[4-[(Z)-2-(prop-1-en-2-ylamino)ethylideneamino]oxybutyl]acetamide
SMILESC=C(C)NC/C=N\OCCCCNC(=O)COC(COC(COC)COC)COC(COC)COC
InChIInChI=1S/C24H47N3O9/c1-20(2)25-10-11-27-36-12-8-7-9-26-24(28)19-35-23(17-33-21(13-29-3)14-30-4)18-34-22(15-31-5)16-32-6/h11,21-23,25H,1,7-10,12-19H2,2-6H3,(H,26,28)/b27-11-
InChIKeyHFRMZLGSWOPVDX-BCHBDCPOSA-N
MW521.65 g/mol
LogP0.75
Rot. Bonds26

About 2-[1,3-bis(1,3-dimethoxypropan-2-yloxy)propan-2-yloxy]-N-[4-[(Z)-2-(prop-1-en-2-ylamino)ethylideneamino]oxybutyl]acetamide

2-[1,3-bis(1,3-dimethoxypropan-2-yloxy)propan-2-yloxy]-N-[4-[(Z)-2-(prop-1-en-2-ylamino)ethylideneamino]oxybutyl]acetamide (PubChem CID 59687886) has the molecular formula C24H47N3O9 and a molecular weight of 521.65 g/mol. Its IUPAC name is 2-[1,3-bis(1,3-dimethoxypropan-2-yloxy)propan-2-yloxy]-N-[4-[(Z)-2-(prop-1-en-2-ylamino)ethylideneamino]oxybutyl]acetamide.

Molecular Properties

Compound Name2-[1,3-bis(1,3-dimethoxypropan-2-yloxy)propan-2-yloxy]-N-[4-[(Z)-2-(prop-1-en-2-ylamino)ethylideneamino]oxybutyl]acetamide
PubChem CID59687886
Molecular FormulaC24H47N3O9
Molecular Weight521.65 g/mol
Exact Mass521.33
IUPAC Name2-[1,3-bis(1,3-dimethoxypropan-2-yloxy)propan-2-yloxy]-N-[4-[(Z)-2-(prop-1-en-2-ylamino)ethylideneamino]oxybutyl]acetamide
SMILESC=C(C)NC/C=N\OCCCCNC(=O)COC(COC(COC)COC)COC(COC)COC
InChIInChI=1S/C24H47N3O9/c1-20(2)25-10-11-27-36-12-8-7-9-26-24(28)19-35-23(17-33-21(13-29-3)14-30-4)18-34-22(15-31-5)16-32-6/h11,21-23,25H,1,7-10,12-19H2,2-6H3,(H,26,28)/b27-11-
InChIKeyHFRMZLGSWOPVDX-BCHBDCPOSA-N
XLogP0.75
TPSA127.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 2-[1,3-bis(1,3-dimethoxypropan-2-yloxy)propan-2-yloxy]-N-[4-[(Z)-2-(prop-1-en-2-ylamino)ethylideneamino]oxybutyl]acetamide?
The IUPAC name of 2-[1,3-bis(1,3-dimethoxypropan-2-yloxy)propan-2-yloxy]-N-[4-[(Z)-2-(prop-1-en-2-ylamino)ethylideneamino]oxybutyl]acetamide (CID 59687886) is 2-[1,3-bis(1,3-dimethoxypropan-2-yloxy)propan-2-yloxy]-N-[4-[(Z)-2-(prop-1-en-2-ylamino)ethylideneamino]oxybutyl]acetamide.
What is the SMILES notation for 2-[1,3-bis(1,3-dimethoxypropan-2-yloxy)propan-2-yloxy]-N-[4-[(Z)-2-(prop-1-en-2-ylamino)ethylideneamino]oxybutyl]acetamide?
The canonical SMILES for 2-[1,3-bis(1,3-dimethoxypropan-2-yloxy)propan-2-yloxy]-N-[4-[(Z)-2-(prop-1-en-2-ylamino)ethylideneamino]oxybutyl]acetamide is C=C(C)NC/C=N\OCCCCNC(=O)COC(COC(COC)COC)COC(COC)COC.
What is the InChIKey of 2-[1,3-bis(1,3-dimethoxypropan-2-yloxy)propan-2-yloxy]-N-[4-[(Z)-2-(prop-1-en-2-ylamino)ethylideneamino]oxybutyl]acetamide?
The InChIKey is HFRMZLGSWOPVDX-BCHBDCPOSA-N. The full InChI is InChI=1S/C24H47N3O9/c1-20(2)25-10-11-27-36-12-8-7-9-26-24(28)19-35-23(17-33-21(13-29-3)14-30-4)18-34-22(15-31-5)16-32-6/h11,21-23,25H,1,7-10,12-19H2,2-6H3,(H,26,28)/b27-11-.
What are the key properties of 2-[1,3-bis(1,3-dimethoxypropan-2-yloxy)propan-2-yloxy]-N-[4-[(Z)-2-(prop-1-en-2-ylamino)ethylideneamino]oxybutyl]acetamide?
2-[1,3-bis(1,3-dimethoxypropan-2-yloxy)propan-2-yloxy]-N-[4-[(Z)-2-(prop-1-en-2-ylamino)ethylideneamino]oxybutyl]acetamide has a molecular weight of 521.65 g/mol, XLogP of 0.75, 26 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis(1,3-dimethoxypropan-2-yloxy)propan-2-yloxy]-N-[4-[(Z)-2-(prop-1-en-2-ylamino)ethylideneamino]oxybutyl]acetamide is sourced from PubChem (CID 59687886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).