4-[4-[2-(benzylamino)ethyl]phenoxy]benzamide;N-[4-[4-[2-(benzylamino)ethyl]phenoxy]phenyl]-2-tert-butyl-5-methylpyrazole-3-carboxamide;5-methyl-1,2-oxazole-3-carboxylic acid

C57H61N7O7 — CID 87886201

IUPAC4-[4-[2-(benzylamino)ethyl]phenoxy]benzamide;N-[4-[4-[2-(benzylamino)ethyl]phenoxy]phenyl]-2-tert-butyl-5-methylpyrazole-3-carboxamide;5-methyl-1,2-oxazole-3-carboxylic acid
SMILESCc1cc(C(=O)Nc2ccc(Oc3ccc(CCNCc4ccccc4)cc3)cc2)n(C(C)(C)C)n1.Cc1cc(C(=O)O)no1.NC(=O)c1ccc(Oc2ccc(CCNCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H34N4O2.C22H22N2O2.C5H5NO3/c1-22-20-28(34(33-22)30(2,3)4)29(35)32-25-12-16-27(17-13-25)36-26-14-10-23(11-15-26)18-19-31-21-24-8-6-5-7-9-24;23-22(25)19-8-12-21(13-9-19)26-20-10-6-17(7-11-20)14-15-24-16-18-4-2-1-3-5-18;1-3-2-4(5(7)8)6-9-3/h5-17,20,31H,18-19,21H2,1-4H3,(H,32,35);1-13,24H,14-16H2,(H2,23,25);2H,1H3,(H,7,8)
InChIKeyNRUUAZPSIWOFIV-UHFFFAOYSA-N
MW956.16 g/mol
LogP10.91
Rot. Bonds18

About 4-[4-[2-(benzylamino)ethyl]phenoxy]benzamide;N-[4-[4-[2-(benzylamino)ethyl]phenoxy]phenyl]-2-tert-butyl-5-methylpyrazole-3-carboxamide;5-methyl-1,2-oxazole-3-carboxylic acid

4-[4-[2-(benzylamino)ethyl]phenoxy]benzamide;N-[4-[4-[2-(benzylamino)ethyl]phenoxy]phenyl]-2-tert-butyl-5-methylpyrazole-3-carboxamide;5-methyl-1,2-oxazole-3-carboxylic acid (PubChem CID 87886201) has the molecular formula C57H61N7O7 and a molecular weight of 956.16 g/mol. Its IUPAC name is 4-[4-[2-(benzylamino)ethyl]phenoxy]benzamide;N-[4-[4-[2-(benzylamino)ethyl]phenoxy]phenyl]-2-tert-butyl-5-methylpyrazole-3-carboxamide;5-methyl-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-(benzylamino)ethyl]phenoxy]benzamide;N-[4-[4-[2-(benzylamino)ethyl]phenoxy]phenyl]-2-tert-butyl-5-methylpyrazole-3-carboxamide;5-methyl-1,2-oxazole-3-carboxylic acid
PubChem CID87886201
Molecular FormulaC57H61N7O7
Molecular Weight956.16 g/mol
Exact Mass955.46
IUPAC Name4-[4-[2-(benzylamino)ethyl]phenoxy]benzamide;N-[4-[4-[2-(benzylamino)ethyl]phenoxy]phenyl]-2-tert-butyl-5-methylpyrazole-3-carboxamide;5-methyl-1,2-oxazole-3-carboxylic acid
SMILESCc1cc(C(=O)Nc2ccc(Oc3ccc(CCNCc4ccccc4)cc3)cc2)n(C(C)(C)C)n1.Cc1cc(C(=O)O)no1.NC(=O)c1ccc(Oc2ccc(CCNCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H34N4O2.C22H22N2O2.C5H5NO3/c1-22-20-28(34(33-22)30(2,3)4)29(35)32-25-12-16-27(17-13-25)36-26-14-10-23(11-15-26)18-19-31-21-24-8-6-5-7-9-24;23-22(25)19-8-12-21(13-9-19)26-20-10-6-17(7-11-20)14-15-24-16-18-4-2-1-3-5-18;1-3-2-4(5(7)8)6-9-3/h5-17,20,31H,18-19,21H2,1-4H3,(H,32,35);1-13,24H,14-16H2,(H2,23,25);2H,1H3,(H,7,8)
InChIKeyNRUUAZPSIWOFIV-UHFFFAOYSA-N
XLogP10.91
TPSA195.86 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.16
LogP ≤ 510.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[4-[2-(benzylamino)ethyl]phenoxy]benzamide;N-[4-[4-[2-(benzylamino)ethyl]phenoxy]phenyl]-2-tert-butyl-5-methylpyrazole-3-carboxamide;5-methyl-1,2-oxazole-3-carboxylic acid with MolForge

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Related Compounds

(5-methyl-1,2-oxazol-3-yl) N-[4-[4-[2-(benzylamino)ethyl]phenoxy]phenyl]carbamate
CID 66731262
N-[4-[4-[2-(benzylamino)ethyl]phenoxy]phenyl]pyridine-4-carboxamide
CID 11597008
4-[4-[(benzylamino)methyl]phenoxy]benzamide
CID 59730151
4-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]benzamide
CID 47124661
4-[4-[2-(benzylamino)ethyl]phenoxy]-2-fluorobenzamide
CID 59730284
4-[[2-(3-methylphenyl)ethylamino]methyl]benzamide
CID 62314630
3-[[2-(4-methoxyphenyl)ethylamino]methyl]benzamide
CID 28574208
3-[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]ethyl]benzoic acid
CID 63793346
N-[[4-(furan-2-carbonylamino)phenyl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 51327722
4-(2-phenylethylcarbamoylamino)benzamide
CID 108888099
5-methyl-N-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazole-3-carboxamide
CID 106910403
3-[4-[2-(benzylamino)ethyl]phenyl]benzamide
CID 58276622

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(benzylamino)ethyl]phenoxy]benzamide;N-[4-[4-[2-(benzylamino)ethyl]phenoxy]phenyl]-2-tert-butyl-5-methylpyrazole-3-carboxamide;5-methyl-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 4-[4-[2-(benzylamino)ethyl]phenoxy]benzamide;N-[4-[4-[2-(benzylamino)ethyl]phenoxy]phenyl]-2-tert-butyl-5-methylpyrazole-3-carboxamide;5-methyl-1,2-oxazole-3-carboxylic acid (CID 87886201) is 4-[4-[2-(benzylamino)ethyl]phenoxy]benzamide;N-[4-[4-[2-(benzylamino)ethyl]phenoxy]phenyl]-2-tert-butyl-5-methylpyrazole-3-carboxamide;5-methyl-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 4-[4-[2-(benzylamino)ethyl]phenoxy]benzamide;N-[4-[4-[2-(benzylamino)ethyl]phenoxy]phenyl]-2-tert-butyl-5-methylpyrazole-3-carboxamide;5-methyl-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 4-[4-[2-(benzylamino)ethyl]phenoxy]benzamide;N-[4-[4-[2-(benzylamino)ethyl]phenoxy]phenyl]-2-tert-butyl-5-methylpyrazole-3-carboxamide;5-methyl-1,2-oxazole-3-carboxylic acid is Cc1cc(C(=O)Nc2ccc(Oc3ccc(CCNCc4ccccc4)cc3)cc2)n(C(C)(C)C)n1.Cc1cc(C(=O)O)no1.NC(=O)c1ccc(Oc2ccc(CCNCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[4-[2-(benzylamino)ethyl]phenoxy]benzamide;N-[4-[4-[2-(benzylamino)ethyl]phenoxy]phenyl]-2-tert-butyl-5-methylpyrazole-3-carboxamide;5-methyl-1,2-oxazole-3-carboxylic acid?
The InChIKey is NRUUAZPSIWOFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2.C22H22N2O2.C5H5NO3/c1-22-20-28(34(33-22)30(2,3)4)29(35)32-25-12-16-27(17-13-25)36-26-14-10-23(11-15-26)18-19-31-21-24-8-6-5-7-9-24;23-22(25)19-8-12-21(13-9-19)26-20-10-6-17(7-11-20)14-15-24-16-18-4-2-1-3-5-18;1-3-2-4(5(7)8)6-9-3/h5-17,20,31H,18-19,21H2,1-4H3,(H,32,35);1-13,24H,14-16H2,(H2,23,25);2H,1H3,(H,7,8).
What are the key properties of 4-[4-[2-(benzylamino)ethyl]phenoxy]benzamide;N-[4-[4-[2-(benzylamino)ethyl]phenoxy]phenyl]-2-tert-butyl-5-methylpyrazole-3-carboxamide;5-methyl-1,2-oxazole-3-carboxylic acid?
4-[4-[2-(benzylamino)ethyl]phenoxy]benzamide;N-[4-[4-[2-(benzylamino)ethyl]phenoxy]phenyl]-2-tert-butyl-5-methylpyrazole-3-carboxamide;5-methyl-1,2-oxazole-3-carboxylic acid has a molecular weight of 956.16 g/mol, XLogP of 10.91, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(benzylamino)ethyl]phenoxy]benzamide;N-[4-[4-[2-(benzylamino)ethyl]phenoxy]phenyl]-2-tert-butyl-5-methylpyrazole-3-carboxamide;5-methyl-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 87886201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).