methyl 4-[[4-[4-methyl-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]triazol-1-yl]methyl]benzoate

C25H29N5O4 — CID 155544435

IUPACmethyl 4-[[4-[4-methyl-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]triazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(-c3ccc(C)c(C(=O)NCCN4CCOCC4)c3)nn2)cc1
InChIInChI=1S/C25H29N5O4/c1-18-3-6-21(15-22(18)24(31)26-9-10-29-11-13-34-14-12-29)23-17-30(28-27-23)16-19-4-7-20(8-5-19)25(32)33-2/h3-8,15,17H,9-14,16H2,1-2H3,(H,26,31)
InChIKeyKYNMVHITTTVCKK-UHFFFAOYSA-N
MW463.54 g/mol
LogP2.15
Rot. Bonds8

About methyl 4-[[4-[4-methyl-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]triazol-1-yl]methyl]benzoate

methyl 4-[[4-[4-methyl-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]triazol-1-yl]methyl]benzoate (PubChem CID 155544435) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is methyl 4-[[4-[4-methyl-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]triazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[4-methyl-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]triazol-1-yl]methyl]benzoate
PubChem CID155544435
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Namemethyl 4-[[4-[4-methyl-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]triazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(-c3ccc(C)c(C(=O)NCCN4CCOCC4)c3)nn2)cc1
InChIInChI=1S/C25H29N5O4/c1-18-3-6-21(15-22(18)24(31)26-9-10-29-11-13-34-14-12-29)23-17-30(28-27-23)16-19-4-7-20(8-5-19)25(32)33-2/h3-8,15,17H,9-14,16H2,1-2H3,(H,26,31)
InChIKeyKYNMVHITTTVCKK-UHFFFAOYSA-N
XLogP2.15
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[4-[4-methyl-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]triazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

2-methyl-N-(2-morpholin-4-ylethyl)-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]benzamide
CID 155542665
2-methyl-N-(2-morpholin-4-ylethyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]benzamide
CID 155539093
5-[1-[(4-cyanophenyl)methyl]triazol-4-yl]-2-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 155555076
5-[1-[(4-fluoro-2-methylphenyl)methyl]triazol-4-yl]-2-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 155563138
N-hydroxy-4-[[4-[4-(morpholin-4-ylmethyl)phenyl]triazol-1-yl]methyl]benzamide
CID 50991200
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
N-(2-morpholin-4-ylethyl)-4-(tetrazol-1-ylmethyl)benzamide
CID 74238226
2-methyl-N-(2-morpholin-4-ylethyl)-5-propan-2-ylbenzamide
CID 110764588
methyl 4-[2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]benzoate
CID 111040659
4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 803484
N-[4-[1-[[3,5-bis[[4-[4-(3-morpholin-4-ylpropanoylamino)phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]-3-morpholin-4-ylpropanamide
CID 46844991
methyl 4-[[(4S)-4-(2-morpholin-4-ylethylcarbamoyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoate
CID 50851333

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[4-methyl-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]triazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[4-methyl-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]triazol-1-yl]methyl]benzoate (CID 155544435) is methyl 4-[[4-[4-methyl-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]triazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[4-methyl-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]triazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[4-methyl-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]triazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2cc(-c3ccc(C)c(C(=O)NCCN4CCOCC4)c3)nn2)cc1.
What is the InChIKey of methyl 4-[[4-[4-methyl-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]triazol-1-yl]methyl]benzoate?
The InChIKey is KYNMVHITTTVCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-18-3-6-21(15-22(18)24(31)26-9-10-29-11-13-34-14-12-29)23-17-30(28-27-23)16-19-4-7-20(8-5-19)25(32)33-2/h3-8,15,17H,9-14,16H2,1-2H3,(H,26,31).
What are the key properties of methyl 4-[[4-[4-methyl-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]triazol-1-yl]methyl]benzoate?
methyl 4-[[4-[4-methyl-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]triazol-1-yl]methyl]benzoate has a molecular weight of 463.54 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[4-methyl-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]triazol-1-yl]methyl]benzoate is sourced from PubChem (CID 155544435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).