N,N-dimethylaniline;4-[2-(3,4,5-trimethoxyphenyl)-1,3-dioxolan-2-yl]butanenitrile

C24H32N2O5 — CID 19880443

IUPACN,N-dimethylaniline;4-[2-(3,4,5-trimethoxyphenyl)-1,3-dioxolan-2-yl]butanenitrile
SMILESCN(C)c1ccccc1.COc1cc(C2(CCCC#N)OCCO2)cc(OC)c1OC
InChIInChI=1S/C16H21NO5.C8H11N/c1-18-13-10-12(11-14(19-2)15(13)20-3)16(6-4-5-7-17)21-8-9-22-16;1-9(2)8-6-4-3-5-7-8/h10-11H,4-6,8-9H2,1-3H3;3-7H,1-2H3
InChIKeyUXDJMJHAAROSLZ-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.36
Rot. Bonds8

About N,N-dimethylaniline;4-[2-(3,4,5-trimethoxyphenyl)-1,3-dioxolan-2-yl]butanenitrile

N,N-dimethylaniline;4-[2-(3,4,5-trimethoxyphenyl)-1,3-dioxolan-2-yl]butanenitrile (PubChem CID 19880443) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is N,N-dimethylaniline;4-[2-(3,4,5-trimethoxyphenyl)-1,3-dioxolan-2-yl]butanenitrile.

Molecular Properties

Compound NameN,N-dimethylaniline;4-[2-(3,4,5-trimethoxyphenyl)-1,3-dioxolan-2-yl]butanenitrile
PubChem CID19880443
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC NameN,N-dimethylaniline;4-[2-(3,4,5-trimethoxyphenyl)-1,3-dioxolan-2-yl]butanenitrile
SMILESCN(C)c1ccccc1.COc1cc(C2(CCCC#N)OCCO2)cc(OC)c1OC
InChIInChI=1S/C16H21NO5.C8H11N/c1-18-13-10-12(11-14(19-2)15(13)20-3)16(6-4-5-7-17)21-8-9-22-16;1-9(2)8-6-4-3-5-7-8/h10-11H,4-6,8-9H2,1-3H3;3-7H,1-2H3
InChIKeyUXDJMJHAAROSLZ-UHFFFAOYSA-N
XLogP4.36
TPSA73.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethylaniline;4-[2-(3,4,5-trimethoxyphenyl)-1,3-dioxolan-2-yl]butanenitrile?
The IUPAC name of N,N-dimethylaniline;4-[2-(3,4,5-trimethoxyphenyl)-1,3-dioxolan-2-yl]butanenitrile (CID 19880443) is N,N-dimethylaniline;4-[2-(3,4,5-trimethoxyphenyl)-1,3-dioxolan-2-yl]butanenitrile.
What is the SMILES notation for N,N-dimethylaniline;4-[2-(3,4,5-trimethoxyphenyl)-1,3-dioxolan-2-yl]butanenitrile?
The canonical SMILES for N,N-dimethylaniline;4-[2-(3,4,5-trimethoxyphenyl)-1,3-dioxolan-2-yl]butanenitrile is CN(C)c1ccccc1.COc1cc(C2(CCCC#N)OCCO2)cc(OC)c1OC.
What is the InChIKey of N,N-dimethylaniline;4-[2-(3,4,5-trimethoxyphenyl)-1,3-dioxolan-2-yl]butanenitrile?
The InChIKey is UXDJMJHAAROSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5.C8H11N/c1-18-13-10-12(11-14(19-2)15(13)20-3)16(6-4-5-7-17)21-8-9-22-16;1-9(2)8-6-4-3-5-7-8/h10-11H,4-6,8-9H2,1-3H3;3-7H,1-2H3.
What are the key properties of N,N-dimethylaniline;4-[2-(3,4,5-trimethoxyphenyl)-1,3-dioxolan-2-yl]butanenitrile?
N,N-dimethylaniline;4-[2-(3,4,5-trimethoxyphenyl)-1,3-dioxolan-2-yl]butanenitrile has a molecular weight of 428.53 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylaniline;4-[2-(3,4,5-trimethoxyphenyl)-1,3-dioxolan-2-yl]butanenitrile is sourced from PubChem (CID 19880443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).