ethyl 2-[[4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]phenyl]carbamoyl]-4-methylpentanoate

C25H29ClN4O4 — CID 169172063

IUPACethyl 2-[[4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]phenyl]carbamoyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)C(=O)Nc1ccc(Cn2cc(COc3ccc(Cl)cc3)nn2)cc1
InChIInChI=1S/C25H29ClN4O4/c1-4-33-25(32)23(13-17(2)3)24(31)27-20-9-5-18(6-10-20)14-30-15-21(28-29-30)16-34-22-11-7-19(26)8-12-22/h5-12,15,17,23H,4,13-14,16H2,1-3H3,(H,27,31)
InChIKeyJVEKEOAZJILETE-UHFFFAOYSA-N
MW484.98 g/mol
LogP4.72
Rot. Bonds11

About ethyl 2-[[4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]phenyl]carbamoyl]-4-methylpentanoate

ethyl 2-[[4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]phenyl]carbamoyl]-4-methylpentanoate (PubChem CID 169172063) has the molecular formula C25H29ClN4O4 and a molecular weight of 484.98 g/mol. Its IUPAC name is ethyl 2-[[4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]phenyl]carbamoyl]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]phenyl]carbamoyl]-4-methylpentanoate
PubChem CID169172063
Molecular FormulaC25H29ClN4O4
Molecular Weight484.98 g/mol
Exact Mass484.19
IUPAC Nameethyl 2-[[4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]phenyl]carbamoyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)C(=O)Nc1ccc(Cn2cc(COc3ccc(Cl)cc3)nn2)cc1
InChIInChI=1S/C25H29ClN4O4/c1-4-33-25(32)23(13-17(2)3)24(31)27-20-9-5-18(6-10-20)14-30-15-21(28-29-30)16-34-22-11-7-19(26)8-12-22/h5-12,15,17,23H,4,13-14,16H2,1-3H3,(H,27,31)
InChIKeyJVEKEOAZJILETE-UHFFFAOYSA-N
XLogP4.72
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[4-(aminomethyl)phenyl]carbamoyl]-4-methylpentanoate;hydrochloride
CID 174057394
(2S)-2-amino-N-[4-[(4-chlorophenyl)methoxy]phenyl]propanamide
CID 22690589
ethyl 2-[(Z)-[2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethylidene]amino]oxypropanoate
CID 177451672
ethyl 2-benzyl-3-[4-[[4-[[(4-iodophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]anilino]-3-oxopropanoate
CID 169172065
N-(4-chlorophenyl)-2-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]acetamide
CID 162675638
methyl 4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]benzoate
CID 169172121
N-[4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]-2-methylpropanamide
CID 22580522
ethyl 4-[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 132512590
N-hydroxy-N'-[4-[[4-[[(4-iodophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]methyl]phenyl]-2-(2-methylpropyl)propanediamide
CID 175935811
[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl N-cyclohexylcarbamate
CID 154071084
N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]propanamide
CID 142735657
(2R)-2-[4-(phenoxymethyl)triazol-1-yl]-N-phenylpropanamide
CID 124938277

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]phenyl]carbamoyl]-4-methylpentanoate?
The IUPAC name of ethyl 2-[[4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]phenyl]carbamoyl]-4-methylpentanoate (CID 169172063) is ethyl 2-[[4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]phenyl]carbamoyl]-4-methylpentanoate.
What is the SMILES notation for ethyl 2-[[4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]phenyl]carbamoyl]-4-methylpentanoate?
The canonical SMILES for ethyl 2-[[4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]phenyl]carbamoyl]-4-methylpentanoate is CCOC(=O)C(CC(C)C)C(=O)Nc1ccc(Cn2cc(COc3ccc(Cl)cc3)nn2)cc1.
What is the InChIKey of ethyl 2-[[4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]phenyl]carbamoyl]-4-methylpentanoate?
The InChIKey is JVEKEOAZJILETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O4/c1-4-33-25(32)23(13-17(2)3)24(31)27-20-9-5-18(6-10-20)14-30-15-21(28-29-30)16-34-22-11-7-19(26)8-12-22/h5-12,15,17,23H,4,13-14,16H2,1-3H3,(H,27,31).
What are the key properties of ethyl 2-[[4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]phenyl]carbamoyl]-4-methylpentanoate?
ethyl 2-[[4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]phenyl]carbamoyl]-4-methylpentanoate has a molecular weight of 484.98 g/mol, XLogP of 4.72, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]phenyl]carbamoyl]-4-methylpentanoate is sourced from PubChem (CID 169172063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).