N,N-bis(2-methylpropyl)benzo[f][1,3]benzodioxole-5-carboxamide

C20H25NO3 — CID 90681775

IUPACN,N-bis(2-methylpropyl)benzo[f][1,3]benzodioxole-5-carboxamide
SMILESCC(C)CN(CC(C)C)C(=O)c1cccc2cc3c(cc12)OCO3
InChIInChI=1S/C20H25NO3/c1-13(2)10-21(11-14(3)4)20(22)16-7-5-6-15-8-18-19(9-17(15)16)24-12-23-18/h5-9,13-14H,10-12H2,1-4H3
InChIKeySTVUHMLMELADQD-UHFFFAOYSA-N
MW327.42 g/mol
LogP4.32
Rot. Bonds5

About N,N-bis(2-methylpropyl)benzo[f][1,3]benzodioxole-5-carboxamide

N,N-bis(2-methylpropyl)benzo[f][1,3]benzodioxole-5-carboxamide (PubChem CID 90681775) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is N,N-bis(2-methylpropyl)benzo[f][1,3]benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN,N-bis(2-methylpropyl)benzo[f][1,3]benzodioxole-5-carboxamide
PubChem CID90681775
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC NameN,N-bis(2-methylpropyl)benzo[f][1,3]benzodioxole-5-carboxamide
SMILESCC(C)CN(CC(C)C)C(=O)c1cccc2cc3c(cc12)OCO3
InChIInChI=1S/C20H25NO3/c1-13(2)10-21(11-14(3)4)20(22)16-7-5-6-15-8-18-19(9-17(15)16)24-12-23-18/h5-9,13-14H,10-12H2,1-4H3
InChIKeySTVUHMLMELADQD-UHFFFAOYSA-N
XLogP4.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-methylpropyl)benzo[f][1,3]benzodioxole-5-carboxamide?
The IUPAC name of N,N-bis(2-methylpropyl)benzo[f][1,3]benzodioxole-5-carboxamide (CID 90681775) is N,N-bis(2-methylpropyl)benzo[f][1,3]benzodioxole-5-carboxamide.
What is the SMILES notation for N,N-bis(2-methylpropyl)benzo[f][1,3]benzodioxole-5-carboxamide?
The canonical SMILES for N,N-bis(2-methylpropyl)benzo[f][1,3]benzodioxole-5-carboxamide is CC(C)CN(CC(C)C)C(=O)c1cccc2cc3c(cc12)OCO3.
What is the InChIKey of N,N-bis(2-methylpropyl)benzo[f][1,3]benzodioxole-5-carboxamide?
The InChIKey is STVUHMLMELADQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-13(2)10-21(11-14(3)4)20(22)16-7-5-6-15-8-18-19(9-17(15)16)24-12-23-18/h5-9,13-14H,10-12H2,1-4H3.
What are the key properties of N,N-bis(2-methylpropyl)benzo[f][1,3]benzodioxole-5-carboxamide?
N,N-bis(2-methylpropyl)benzo[f][1,3]benzodioxole-5-carboxamide has a molecular weight of 327.42 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-methylpropyl)benzo[f][1,3]benzodioxole-5-carboxamide is sourced from PubChem (CID 90681775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).