N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide

C25H34N2O6S — CID 664698

IUPACN-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide
SMILESCCN(CC)c1ccc(CN(C(=O)c2cc(OC)c(OC)c(OC)c2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C25H34N2O6S/c1-6-26(7-2)20-10-8-18(9-11-20)16-27(21-12-13-34(29,30)17-21)25(28)19-14-22(31-3)24(33-5)23(15-19)32-4/h8-11,14-15,21H,6-7,12-13,16-17H2,1-5H3
InChIKeyLPPBGCUSIUPEPS-UHFFFAOYSA-N
MW490.62 g/mol
LogP3.39
Rot. Bonds10

About N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide

N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide (PubChem CID 664698) has the molecular formula C25H34N2O6S and a molecular weight of 490.62 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide
PubChem CID664698
Molecular FormulaC25H34N2O6S
Molecular Weight490.62 g/mol
Exact Mass490.21
IUPAC NameN-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide
SMILESCCN(CC)c1ccc(CN(C(=O)c2cc(OC)c(OC)c(OC)c2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C25H34N2O6S/c1-6-26(7-2)20-10-8-18(9-11-20)16-27(21-12-13-34(29,30)17-21)25(28)19-14-22(31-3)24(33-5)23(15-19)32-4/h8-11,14-15,21H,6-7,12-13,16-17H2,1-5H3
InChIKeyLPPBGCUSIUPEPS-UHFFFAOYSA-N
XLogP3.39
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide (CID 664698) is N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide is CCN(CC)c1ccc(CN(C(=O)c2cc(OC)c(OC)c(OC)c2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide?
The InChIKey is LPPBGCUSIUPEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O6S/c1-6-26(7-2)20-10-8-18(9-11-20)16-27(21-12-13-34(29,30)17-21)25(28)19-14-22(31-3)24(33-5)23(15-19)32-4/h8-11,14-15,21H,6-7,12-13,16-17H2,1-5H3.
What are the key properties of N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide?
N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide has a molecular weight of 490.62 g/mol, XLogP of 3.39, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 664698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).