N'-[2-(4-chlorophenyl)-2-methylpropyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C26H36ClN3O7 — CID 171671809

IUPACN'-[2-(4-chlorophenyl)-2-methylpropyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)CCN(Cc1cccnc1)CC(C)(C)c1ccc(Cl)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H28ClN3.C6H8O7/c1-20(2,18-7-9-19(21)10-8-18)16-24(13-12-23(3)4)15-17-6-5-11-22-14-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-11,14H,12-13,15-16H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyMBLKHOZYSXVEKD-UHFFFAOYSA-N
MW538.04 g/mol
LogP2.83
Rot. Bonds13

About N'-[2-(4-chlorophenyl)-2-methylpropyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid

N'-[2-(4-chlorophenyl)-2-methylpropyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671809) has the molecular formula C26H36ClN3O7 and a molecular weight of 538.04 g/mol. Its IUPAC name is N'-[2-(4-chlorophenyl)-2-methylpropyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN'-[2-(4-chlorophenyl)-2-methylpropyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171671809
Molecular FormulaC26H36ClN3O7
Molecular Weight538.04 g/mol
Exact Mass537.22
IUPAC NameN'-[2-(4-chlorophenyl)-2-methylpropyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)CCN(Cc1cccnc1)CC(C)(C)c1ccc(Cl)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H28ClN3.C6H8O7/c1-20(2,18-7-9-19(21)10-8-18)16-24(13-12-23(3)4)15-17-6-5-11-22-14-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-11,14H,12-13,15-16H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyMBLKHOZYSXVEKD-UHFFFAOYSA-N
XLogP2.83
TPSA151.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.04
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N'-[2-(4-chlorophenyl)-2-methylpropyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 46967252
2-hydroxypropane-1,2,3-tricarboxylic acid;2,2,6,6-tetramethyl-N-propyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
CID 118747379
tert-butyl N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)carbamate
CID 63788521
N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)propanamide
CID 61243414
sodium;hydride;5-[methyl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 173402275
3-methoxy-2-methyl-2-[methyl(pyridin-3-ylmethyl)amino]propanoic acid
CID 115001276
2,2-dimethyl-3-[methyl(pyridin-3-ylmethyl)amino]-1-phenylpropan-1-one
CID 63196149
2-[tert-butyl(pyridin-3-ylmethyl)amino]acetic acid
CID 79269104
4-tert-butyl-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 86932717
1-benzyl-N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
CID 86824246
(E)-4-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid
CID 60951962
2-[2-(dimethylamino)ethyl-(3-pyridin-3-ylpropanoyl)amino]acetic acid
CID 103802557

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-chlorophenyl)-2-methylpropyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N'-[2-(4-chlorophenyl)-2-methylpropyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671809) is N'-[2-(4-chlorophenyl)-2-methylpropyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N'-[2-(4-chlorophenyl)-2-methylpropyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N'-[2-(4-chlorophenyl)-2-methylpropyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)CCN(Cc1cccnc1)CC(C)(C)c1ccc(Cl)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N'-[2-(4-chlorophenyl)-2-methylpropyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is MBLKHOZYSXVEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3.C6H8O7/c1-20(2,18-7-9-19(21)10-8-18)16-24(13-12-23(3)4)15-17-6-5-11-22-14-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-11,14H,12-13,15-16H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N'-[2-(4-chlorophenyl)-2-methylpropyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N'-[2-(4-chlorophenyl)-2-methylpropyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 538.04 g/mol, XLogP of 2.83, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-chlorophenyl)-2-methylpropyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).