3-N-(2-chloro-4,6-dimethylphenyl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide

C21H26ClN3O2 — CID 109053445

IUPAC3-N-(2-chloro-4,6-dimethylphenyl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
SMILESCc1cc(C)c(NC(=O)c2cccc(C(=O)NCCCN(C)C)c2)c(Cl)c1
InChIInChI=1S/C21H26ClN3O2/c1-14-11-15(2)19(18(22)12-14)24-21(27)17-8-5-7-16(13-17)20(26)23-9-6-10-25(3)4/h5,7-8,11-13H,6,9-10H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyMGXDRUPDTPPCTR-UHFFFAOYSA-N
MW387.91 g/mol
LogP3.89
Rot. Bonds7

About 3-N-(2-chloro-4,6-dimethylphenyl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide

3-N-(2-chloro-4,6-dimethylphenyl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide (PubChem CID 109053445) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 3-N-(2-chloro-4,6-dimethylphenyl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(2-chloro-4,6-dimethylphenyl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
PubChem CID109053445
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name3-N-(2-chloro-4,6-dimethylphenyl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
SMILESCc1cc(C)c(NC(=O)c2cccc(C(=O)NCCCN(C)C)c2)c(Cl)c1
InChIInChI=1S/C21H26ClN3O2/c1-14-11-15(2)19(18(22)12-14)24-21(27)17-8-5-7-16(13-17)20(26)23-9-6-10-25(3)4/h5,7-8,11-13H,6,9-10H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyMGXDRUPDTPPCTR-UHFFFAOYSA-N
XLogP3.89
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-N-(2-chloro-4,6-dimethylphenyl)-2-N-[2-(dimethylamino)ethyl]pyridine-2,6-dicarboxamide
CID 109096369
3-N-(3-chloro-2-methylphenyl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
CID 109053440
2-N-[3-(dimethylamino)propyl]-6-N-(2,4,6-trimethylphenyl)pyridine-2,6-dicarboxamide
CID 109096578
1-N-[3-(dimethylamino)propyl]-3-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109053413
N-(2-chloro-4,6-dimethylphenyl)-2-[3-(dimethylamino)propylamino]acetamide
CID 108995128
1-N-(3-methoxypropyl)-3-N-(2,4,6-trimethylphenyl)benzene-1,3-dicarboxamide
CID 109052749
3-N-(2-chloro-4,6-dimethylphenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
CID 109055218
2-N-butyl-4-N-(2-chloro-4,6-dimethylphenyl)pyridine-2,4-dicarboxamide
CID 109079488
1-N-[3-(dimethylamino)propyl]-3-N-(4-fluorophenyl)benzene-1,3-dicarboxamide
CID 109053436
3-(2-chloro-4,6-dimethylanilino)-N-[3-(dimethylamino)propyl]propanamide
CID 109016959
N-(2-chloro-4,6-dimethylphenyl)-3-(dipropylsulfamoyl)benzamide
CID 26200265
N-(2-chloro-4,6-dimethylphenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide
CID 109325499

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-chloro-4,6-dimethylphenyl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-(2-chloro-4,6-dimethylphenyl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide (CID 109053445) is 3-N-(2-chloro-4,6-dimethylphenyl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(2-chloro-4,6-dimethylphenyl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-(2-chloro-4,6-dimethylphenyl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide is Cc1cc(C)c(NC(=O)c2cccc(C(=O)NCCCN(C)C)c2)c(Cl)c1.
What is the InChIKey of 3-N-(2-chloro-4,6-dimethylphenyl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide?
The InChIKey is MGXDRUPDTPPCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-14-11-15(2)19(18(22)12-14)24-21(27)17-8-5-7-16(13-17)20(26)23-9-6-10-25(3)4/h5,7-8,11-13H,6,9-10H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of 3-N-(2-chloro-4,6-dimethylphenyl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide?
3-N-(2-chloro-4,6-dimethylphenyl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide has a molecular weight of 387.91 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-chloro-4,6-dimethylphenyl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 109053445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).