N-[4,4-bis(3-methoxypropoxy)butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

C19H32N2O7 — CID 59859140

IUPACN-[4,4-bis(3-methoxypropoxy)butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESCOCCCOC(CCCNC(=O)CCN1C(=O)C=CC1=O)OCCCOC
InChIInChI=1S/C19H32N2O7/c1-25-12-4-14-27-19(28-15-5-13-26-2)6-3-10-20-16(22)9-11-21-17(23)7-8-18(21)24/h7-8,19H,3-6,9-15H2,1-2H3,(H,20,22)
InChIKeyQPIXEZQREDBSOZ-UHFFFAOYSA-N
MW400.47 g/mol
LogP0.63
Rot. Bonds17

About N-[4,4-bis(3-methoxypropoxy)butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

N-[4,4-bis(3-methoxypropoxy)butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 59859140) has the molecular formula C19H32N2O7 and a molecular weight of 400.47 g/mol. Its IUPAC name is N-[4,4-bis(3-methoxypropoxy)butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

Compound NameN-[4,4-bis(3-methoxypropoxy)butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
PubChem CID59859140
Molecular FormulaC19H32N2O7
Molecular Weight400.47 g/mol
Exact Mass400.22
IUPAC NameN-[4,4-bis(3-methoxypropoxy)butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESCOCCCOC(CCCNC(=O)CCN1C(=O)C=CC1=O)OCCCOC
InChIInChI=1S/C19H32N2O7/c1-25-12-4-14-27-19(28-15-5-13-26-2)6-3-10-20-16(22)9-11-21-17(23)7-8-18(21)24/h7-8,19H,3-6,9-15H2,1-2H3,(H,20,22)
InChIKeyQPIXEZQREDBSOZ-UHFFFAOYSA-N
XLogP0.63
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4,4-bis(3-methoxypropoxy)butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The IUPAC name of N-[4,4-bis(3-methoxypropoxy)butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 59859140) is N-[4,4-bis(3-methoxypropoxy)butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.
What is the SMILES notation for N-[4,4-bis(3-methoxypropoxy)butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The canonical SMILES for N-[4,4-bis(3-methoxypropoxy)butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is COCCCOC(CCCNC(=O)CCN1C(=O)C=CC1=O)OCCCOC.
What is the InChIKey of N-[4,4-bis(3-methoxypropoxy)butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The InChIKey is QPIXEZQREDBSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O7/c1-25-12-4-14-27-19(28-15-5-13-26-2)6-3-10-20-16(22)9-11-21-17(23)7-8-18(21)24/h7-8,19H,3-6,9-15H2,1-2H3,(H,20,22).
What are the key properties of N-[4,4-bis(3-methoxypropoxy)butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
N-[4,4-bis(3-methoxypropoxy)butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 400.47 g/mol, XLogP of 0.63, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,4-bis(3-methoxypropoxy)butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 59859140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).