N-[(2,2-diethoxy-1,6,2-dioxasilocan-8-yl)methyl]-N-phenylaniline

C22H31NO4Si — CID 140762863

IUPACN-[(2,2-diethoxy-1,6,2-dioxasilocan-8-yl)methyl]-N-phenylaniline
SMILESCCO[Si]1(OCC)CCCOCC(CN(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C22H31NO4Si/c1-3-25-28(26-4-2)17-11-16-24-19-22(27-28)18-23(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-10,12-15,22H,3-4,11,16-19H2,1-2H3
InChIKeyBHRSHQOOMWNSOR-UHFFFAOYSA-N
MW401.58 g/mol
LogP4.64
Rot. Bonds8

About N-[(2,2-diethoxy-1,6,2-dioxasilocan-8-yl)methyl]-N-phenylaniline

N-[(2,2-diethoxy-1,6,2-dioxasilocan-8-yl)methyl]-N-phenylaniline (PubChem CID 140762863) has the molecular formula C22H31NO4Si and a molecular weight of 401.58 g/mol. Its IUPAC name is N-[(2,2-diethoxy-1,6,2-dioxasilocan-8-yl)methyl]-N-phenylaniline.

Molecular Properties

Compound NameN-[(2,2-diethoxy-1,6,2-dioxasilocan-8-yl)methyl]-N-phenylaniline
PubChem CID140762863
Molecular FormulaC22H31NO4Si
Molecular Weight401.58 g/mol
Exact Mass401.20
IUPAC NameN-[(2,2-diethoxy-1,6,2-dioxasilocan-8-yl)methyl]-N-phenylaniline
SMILESCCO[Si]1(OCC)CCCOCC(CN(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C22H31NO4Si/c1-3-25-28(26-4-2)17-11-16-24-19-22(27-28)18-23(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-10,12-15,22H,3-4,11,16-19H2,1-2H3
InChIKeyBHRSHQOOMWNSOR-UHFFFAOYSA-N
XLogP4.64
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-diethoxy-1,6,2-dioxasilocan-8-yl)methyl]-N-phenylaniline?
The IUPAC name of N-[(2,2-diethoxy-1,6,2-dioxasilocan-8-yl)methyl]-N-phenylaniline (CID 140762863) is N-[(2,2-diethoxy-1,6,2-dioxasilocan-8-yl)methyl]-N-phenylaniline.
What is the SMILES notation for N-[(2,2-diethoxy-1,6,2-dioxasilocan-8-yl)methyl]-N-phenylaniline?
The canonical SMILES for N-[(2,2-diethoxy-1,6,2-dioxasilocan-8-yl)methyl]-N-phenylaniline is CCO[Si]1(OCC)CCCOCC(CN(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of N-[(2,2-diethoxy-1,6,2-dioxasilocan-8-yl)methyl]-N-phenylaniline?
The InChIKey is BHRSHQOOMWNSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4Si/c1-3-25-28(26-4-2)17-11-16-24-19-22(27-28)18-23(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-10,12-15,22H,3-4,11,16-19H2,1-2H3.
What are the key properties of N-[(2,2-diethoxy-1,6,2-dioxasilocan-8-yl)methyl]-N-phenylaniline?
N-[(2,2-diethoxy-1,6,2-dioxasilocan-8-yl)methyl]-N-phenylaniline has a molecular weight of 401.58 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-diethoxy-1,6,2-dioxasilocan-8-yl)methyl]-N-phenylaniline is sourced from PubChem (CID 140762863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).