N-[(2,3-dimethoxyphenyl)methyl]-4-(1,3-dithian-2-yl)-N-methylbenzamide

C21H25NO3S2 — CID 18112066

IUPACN-[(2,3-dimethoxyphenyl)methyl]-4-(1,3-dithian-2-yl)-N-methylbenzamide
SMILESCOc1cccc(CN(C)C(=O)c2ccc(C3SCCCS3)cc2)c1OC
InChIInChI=1S/C21H25NO3S2/c1-22(14-17-6-4-7-18(24-2)19(17)25-3)20(23)15-8-10-16(11-9-15)21-26-12-5-13-27-21/h4,6-11,21H,5,12-14H2,1-3H3
InChIKeyXFLQOFNWCQIVJC-UHFFFAOYSA-N
MW403.57 g/mol
LogP4.84
Rot. Bonds6

About N-[(2,3-dimethoxyphenyl)methyl]-4-(1,3-dithian-2-yl)-N-methylbenzamide

N-[(2,3-dimethoxyphenyl)methyl]-4-(1,3-dithian-2-yl)-N-methylbenzamide (PubChem CID 18112066) has the molecular formula C21H25NO3S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-4-(1,3-dithian-2-yl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-4-(1,3-dithian-2-yl)-N-methylbenzamide
PubChem CID18112066
Molecular FormulaC21H25NO3S2
Molecular Weight403.57 g/mol
Exact Mass403.13
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-4-(1,3-dithian-2-yl)-N-methylbenzamide
SMILESCOc1cccc(CN(C)C(=O)c2ccc(C3SCCCS3)cc2)c1OC
InChIInChI=1S/C21H25NO3S2/c1-22(14-17-6-4-7-18(24-2)19(17)25-3)20(23)15-8-10-16(11-9-15)21-26-12-5-13-27-21/h4,6-11,21H,5,12-14H2,1-3H3
InChIKeyXFLQOFNWCQIVJC-UHFFFAOYSA-N
XLogP4.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[(2,3-dimethoxyphenyl)methyl]-4-(1,3-dithian-2-yl)-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2,3-dimethoxyphenyl)methyl]-N,3,5-trimethylbenzamide
CID 7936275
4-(1,3-dithian-2-yl)-N-methyl-N-[(2-piperidin-1-ylphenyl)methyl]benzamide
CID 24551575
4-(1,3-dithian-2-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylbenzamide
CID 9482803
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-(phenoxymethyl)benzamide
CID 24677632
3-bromo-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide
CID 7718898
3-chloro-N-[(2,3-dimethoxyphenyl)methyl]-4,5-dimethoxy-N-methylbenzamide
CID 18111968
5-acetyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylthiophene-2-carboxamide
CID 18112110
4-(1,3-dithian-2-yl)-N-methyl-N-(2-phenoxyethyl)benzamide
CID 86906475
N,4-dimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]benzamide
CID 17399115
N-[(2,3-dimethoxyphenyl)methyl]-3-methoxy-N-methylpyridine-2-carboxamide
CID 171676146
2-hydroxyethyl N-[(2,3-dimethoxyphenyl)methyl]-N-methylcarbamate
CID 79346244
1-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-methylcyclopentane-1-carboxamide
CID 60937332

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-4-(1,3-dithian-2-yl)-N-methylbenzamide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-4-(1,3-dithian-2-yl)-N-methylbenzamide (CID 18112066) is N-[(2,3-dimethoxyphenyl)methyl]-4-(1,3-dithian-2-yl)-N-methylbenzamide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-4-(1,3-dithian-2-yl)-N-methylbenzamide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-4-(1,3-dithian-2-yl)-N-methylbenzamide is COc1cccc(CN(C)C(=O)c2ccc(C3SCCCS3)cc2)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-4-(1,3-dithian-2-yl)-N-methylbenzamide?
The InChIKey is XFLQOFNWCQIVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S2/c1-22(14-17-6-4-7-18(24-2)19(17)25-3)20(23)15-8-10-16(11-9-15)21-26-12-5-13-27-21/h4,6-11,21H,5,12-14H2,1-3H3.
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-4-(1,3-dithian-2-yl)-N-methylbenzamide?
N-[(2,3-dimethoxyphenyl)methyl]-4-(1,3-dithian-2-yl)-N-methylbenzamide has a molecular weight of 403.57 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-4-(1,3-dithian-2-yl)-N-methylbenzamide is sourced from PubChem (CID 18112066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).