5-chloro-N-[3-(diethylamino)propyl]-2-(methylamino)benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C21H32ClN3O8 — CID 22071680

IUPAC5-chloro-N-[3-(diethylamino)propyl]-2-(methylamino)benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)CCCNC(=O)c1cc(Cl)ccc1NC.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H24ClN3O.C6H8O7/c1-4-19(5-2)10-6-9-18-15(20)13-11-12(16)7-8-14(13)17-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,11,17H,4-6,9-10H2,1-3H3,(H,18,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyZBUXKXMTHDPCCG-UHFFFAOYSA-N
MW489.95 g/mol
LogP1.59
Rot. Bonds13

About 5-chloro-N-[3-(diethylamino)propyl]-2-(methylamino)benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid

5-chloro-N-[3-(diethylamino)propyl]-2-(methylamino)benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 22071680) has the molecular formula C21H32ClN3O8 and a molecular weight of 489.95 g/mol. Its IUPAC name is 5-chloro-N-[3-(diethylamino)propyl]-2-(methylamino)benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name5-chloro-N-[3-(diethylamino)propyl]-2-(methylamino)benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID22071680
Molecular FormulaC21H32ClN3O8
Molecular Weight489.95 g/mol
Exact Mass489.19
IUPAC Name5-chloro-N-[3-(diethylamino)propyl]-2-(methylamino)benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)CCCNC(=O)c1cc(Cl)ccc1NC.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H24ClN3O.C6H8O7/c1-4-19(5-2)10-6-9-18-15(20)13-11-12(16)7-8-14(13)17-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,11,17H,4-6,9-10H2,1-3H3,(H,18,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyZBUXKXMTHDPCCG-UHFFFAOYSA-N
XLogP1.59
TPSA176.50 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.95
LogP ≤ 51.59
H-Bond Donors ≤ 56
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 5-chloro-N-[3-(diethylamino)propyl]-2-(methylamino)benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 5-chloro-N-[3-(diethylamino)propyl]-2-(methylamino)benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 22071680) is 5-chloro-N-[3-(diethylamino)propyl]-2-(methylamino)benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 5-chloro-N-[3-(diethylamino)propyl]-2-(methylamino)benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 5-chloro-N-[3-(diethylamino)propyl]-2-(methylamino)benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CCN(CC)CCCNC(=O)c1cc(Cl)ccc1NC.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 5-chloro-N-[3-(diethylamino)propyl]-2-(methylamino)benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is ZBUXKXMTHDPCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O.C6H8O7/c1-4-19(5-2)10-6-9-18-15(20)13-11-12(16)7-8-14(13)17-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,11,17H,4-6,9-10H2,1-3H3,(H,18,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 5-chloro-N-[3-(diethylamino)propyl]-2-(methylamino)benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
5-chloro-N-[3-(diethylamino)propyl]-2-(methylamino)benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 489.95 g/mol, XLogP of 1.59, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(diethylamino)propyl]-2-(methylamino)benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 22071680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).