N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]acetamide

C17H24ClN5O3 — CID 1017337

IUPACN-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]acetamide
SMILESCCOc1cc(CNn2cnnc2)cc(Cl)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C17H24ClN5O3/c1-5-25-14-7-12(8-21-23-10-19-20-11-23)6-13(18)16(14)26-9-15(24)22-17(2,3)4/h6-7,10-11,21H,5,8-9H2,1-4H3,(H,22,24)
InChIKeyJVJRMQMDDOFGJM-UHFFFAOYSA-N
MW381.86 g/mol
LogP2.37
Rot. Bonds8

About N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]acetamide

N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]acetamide (PubChem CID 1017337) has the molecular formula C17H24ClN5O3 and a molecular weight of 381.86 g/mol. Its IUPAC name is N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]acetamide
PubChem CID1017337
Molecular FormulaC17H24ClN5O3
Molecular Weight381.86 g/mol
Exact Mass381.16
IUPAC NameN-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]acetamide
SMILESCCOc1cc(CNn2cnnc2)cc(Cl)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C17H24ClN5O3/c1-5-25-14-7-12(8-21-23-10-19-20-11-23)6-13(18)16(14)26-9-15(24)22-17(2,3)4/h6-7,10-11,21H,5,8-9H2,1-4H3,(H,22,24)
InChIKeyJVJRMQMDDOFGJM-UHFFFAOYSA-N
XLogP2.37
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]acetamide with MolForge

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Related Compounds

N-cyclohexyl-2-{2-methoxy-4-[(4H-1,2,4-triazol-4-ylamino)methyl]phenoxy}acetamide
CID 979530
2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-chloro-6-ethoxyphenoxy]-N-tert-butylacetamide
CID 1017319
N-cyclohexyl-2-{2-ethoxy-4-[(4H-1,2,4-triazol-4-ylamino)methyl]phenoxy}acetamide
CID 1017572
N-tert-butyl-2-[2-methoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide
CID 834091
N-tert-Butyl-2-[2-methoxy-4-([1,2,4]triazol-4-ylaminomethyl)-phenoxy]-acetamide
CID 834090
N-tert-butyl-2-{2-ethoxy-4-[(1H-1,2,4-triazol-3-ylamino)methyl]phenoxy}acetamide
CID 2200299
N-[4-(benzyloxy)-3-chloro-5-methoxybenzyl]-4H-1,2,4-triazol-4-amine
CID 4727316
2-{2-methoxy-4-[(4H-1,2,4-triazol-4-ylamino)methyl]phenoxy}acetamide
CID 964789
N-(3-chloro-4-ethoxy-5-methoxybenzyl)-1H-1,2,4-triazol-3-amine
CID 834339
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine
CID 4727311
N-{3-chloro-4-[(4-fluorobenzyl)oxy]-5-methoxybenzyl}-4H-1,2,4-triazol-4-amine
CID 4727325
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine
CID 4727328

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]acetamide?
The IUPAC name of N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]acetamide (CID 1017337) is N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]acetamide.
What is the SMILES notation for N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]acetamide?
The canonical SMILES for N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]acetamide is CCOc1cc(CNn2cnnc2)cc(Cl)c1OCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]acetamide?
The InChIKey is JVJRMQMDDOFGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5O3/c1-5-25-14-7-12(8-21-23-10-19-20-11-23)6-13(18)16(14)26-9-15(24)22-17(2,3)4/h6-7,10-11,21H,5,8-9H2,1-4H3,(H,22,24).
What are the key properties of N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]acetamide?
N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]acetamide has a molecular weight of 381.86 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]acetamide is sourced from PubChem (CID 1017337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).