N-ethyl-2-[2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)phenyl]methyl]-5-nitrobenzimidazol-1-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C27H34N4O10 — CID 172872060

IUPACN-ethyl-2-[2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)phenyl]methyl]-5-nitrobenzimidazol-1-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.[2H]C([2H])([2H])C([2H])(Oc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCNCC)cc1)C([2H])([2H])[2H]
InChIInChI=1S/C21H26N4O3.C6H8O7/c1-4-22-11-12-24-20-10-7-17(25(26)27)14-19(20)23-21(24)13-16-5-8-18(9-6-16)28-15(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-10,14-15,22H,4,11-13H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/i2D3,3D3,15D;
InChIKeyIJPSHSNVNZEODA-LDJSNABQSA-N
MW581.63 g/mol
LogP2.68
Rot. Bonds16

About N-ethyl-2-[2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)phenyl]methyl]-5-nitrobenzimidazol-1-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

N-ethyl-2-[2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)phenyl]methyl]-5-nitrobenzimidazol-1-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 172872060) has the molecular formula C27H34N4O10 and a molecular weight of 581.63 g/mol. Its IUPAC name is N-ethyl-2-[2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)phenyl]methyl]-5-nitrobenzimidazol-1-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN-ethyl-2-[2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)phenyl]methyl]-5-nitrobenzimidazol-1-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID172872060
Molecular FormulaC27H34N4O10
Molecular Weight581.63 g/mol
Exact Mass581.27
IUPAC NameN-ethyl-2-[2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)phenyl]methyl]-5-nitrobenzimidazol-1-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.[2H]C([2H])([2H])C([2H])(Oc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCNCC)cc1)C([2H])([2H])[2H]
InChIInChI=1S/C21H26N4O3.C6H8O7/c1-4-22-11-12-24-20-10-7-17(25(26)27)14-19(20)23-21(24)13-16-5-8-18(9-6-16)28-15(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-10,14-15,22H,4,11-13H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/i2D3,3D3,15D;
InChIKeyIJPSHSNVNZEODA-LDJSNABQSA-N
XLogP2.68
TPSA214.35 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.63
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[ethyl-[2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethyl]amino]pentanamide
CID 178134631
2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride
CID 11953608
5-[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-2,2,4,4-tetramethylpentanamide
CID 178134637
N,N-diethyl-2-[2-[(4-fluorophenyl)methyl]-5-nitrobenzimidazol-1-yl]ethanamine
CID 156588967
N-[1-[[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-methylamino]ethyl]-N-methyl-4-oxo-2-sulfanylbutanamide
CID 178134639
2-[[4-(2-fluoroethoxy)phenyl]methyl]-5-nitro-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 172871918
N,N-diethyl-2-[5-nitro-2-(2-phenylethyl)benzimidazol-1-yl]ethanamine
CID 15327525
[4-[[7-[2-(ethylamino)ethyl]-3-[4-(4-nitrophenyl)butyl]-2,6-dioxo-1-propylpurin-8-yl]methyl]phenyl] hydrogen sulfite
CID 66996512
4-[2-(hydroxymethyl)-5-nitrobenzimidazol-1-yl]butan-1-ol
CID 3652061
N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]acetamide
CID 1248032
methyl 3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propanoate
CID 10274791
ethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175541003

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)phenyl]methyl]-5-nitrobenzimidazol-1-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N-ethyl-2-[2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)phenyl]methyl]-5-nitrobenzimidazol-1-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 172872060) is N-ethyl-2-[2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)phenyl]methyl]-5-nitrobenzimidazol-1-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N-ethyl-2-[2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)phenyl]methyl]-5-nitrobenzimidazol-1-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N-ethyl-2-[2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)phenyl]methyl]-5-nitrobenzimidazol-1-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.[2H]C([2H])([2H])C([2H])(Oc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCNCC)cc1)C([2H])([2H])[2H].
What is the InChIKey of N-ethyl-2-[2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)phenyl]methyl]-5-nitrobenzimidazol-1-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is IJPSHSNVNZEODA-LDJSNABQSA-N. The full InChI is InChI=1S/C21H26N4O3.C6H8O7/c1-4-22-11-12-24-20-10-7-17(25(26)27)14-19(20)23-21(24)13-16-5-8-18(9-6-16)28-15(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-10,14-15,22H,4,11-13H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/i2D3,3D3,15D;.
What are the key properties of N-ethyl-2-[2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)phenyl]methyl]-5-nitrobenzimidazol-1-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N-ethyl-2-[2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)phenyl]methyl]-5-nitrobenzimidazol-1-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 581.63 g/mol, XLogP of 2.68, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)phenyl]methyl]-5-nitrobenzimidazol-1-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 172872060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).