N'-[(2-fluorophenyl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C22H29FN2O7S — CID 171669933

IUPACN'-[(2-fluorophenyl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)CCN(Cc1cccs1)Cc1ccccc1F.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H21FN2S.C6H8O7/c1-18(2)9-10-19(13-15-7-5-11-20-15)12-14-6-3-4-8-16(14)17;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8,11H,9-10,12-13H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyTYWDZUWCSKQYDB-UHFFFAOYSA-N
MW484.55 g/mol
LogP2.20
Rot. Bonds12

About N'-[(2-fluorophenyl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid

N'-[(2-fluorophenyl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171669933) has the molecular formula C22H29FN2O7S and a molecular weight of 484.55 g/mol. Its IUPAC name is N'-[(2-fluorophenyl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN'-[(2-fluorophenyl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171669933
Molecular FormulaC22H29FN2O7S
Molecular Weight484.55 g/mol
Exact Mass484.17
IUPAC NameN'-[(2-fluorophenyl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)CCN(Cc1cccs1)Cc1ccccc1F.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H21FN2S.C6H8O7/c1-18(2)9-10-19(13-15-7-5-11-20-15)12-14-6-3-4-8-16(14)17;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8,11H,9-10,12-13H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyTYWDZUWCSKQYDB-UHFFFAOYSA-N
XLogP2.20
TPSA138.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171700597
N'-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175654315
2-[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]acetic acid
CID 107425908
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671216
N-[(2-chlorophenyl)methyl]-3-imidazol-1-yl-N-(thiophen-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671089
N-[(3,4-difluorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671123
N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671132
3-[(2-fluorophenyl)methyl-methylamino]-3-methylbutanoic acid
CID 117042443
2-[bis(thiophen-2-ylmethyl)amino]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8801393
methyl 5-[[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]methyl]thiophene-3-carboxylate
CID 171442396
N,N-dimethyl-N'-[(5-methylfuran-2-yl)methyl]-N'-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171672061
N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 60559227

Frequently Asked Questions

What is the IUPAC name of N'-[(2-fluorophenyl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N'-[(2-fluorophenyl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171669933) is N'-[(2-fluorophenyl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N'-[(2-fluorophenyl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N'-[(2-fluorophenyl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)CCN(Cc1cccs1)Cc1ccccc1F.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N'-[(2-fluorophenyl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is TYWDZUWCSKQYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2S.C6H8O7/c1-18(2)9-10-19(13-15-7-5-11-20-15)12-14-6-3-4-8-16(14)17;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8,11H,9-10,12-13H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N'-[(2-fluorophenyl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N'-[(2-fluorophenyl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 484.55 g/mol, XLogP of 2.20, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-fluorophenyl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171669933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).