N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide

C17H24ClN5O3 — CID 19644670

IUPACN-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide
SMILESCCOc1cc(CNc2ncn[nH]2)cc(Cl)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C17H24ClN5O3/c1-5-25-13-7-11(8-19-16-20-10-21-23-16)6-12(18)15(13)26-9-14(24)22-17(2,3)4/h6-7,10H,5,8-9H2,1-4H3,(H,22,24)(H2,19,20,21,23)
InChIKeyOKVDGYOYGGMSDV-UHFFFAOYSA-N
MW381.86 g/mol
LogP2.76
Rot. Bonds8

About N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide

N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide (PubChem CID 19644670) 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-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide
PubChem CID19644670
Molecular FormulaC17H24ClN5O3
Molecular Weight381.86 g/mol
Exact Mass381.16
IUPAC NameN-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide
SMILESCCOc1cc(CNc2ncn[nH]2)cc(Cl)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C17H24ClN5O3/c1-5-25-13-7-11(8-19-16-20-10-21-23-16)6-12(18)15(13)26-9-14(24)22-17(2,3)4/h6-7,10H,5,8-9H2,1-4H3,(H,22,24)(H2,19,20,21,23)
InChIKeyOKVDGYOYGGMSDV-UHFFFAOYSA-N
XLogP2.76
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide with MolForge

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Related Compounds

methyl 2-[2-chloro-6-methoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetate
CID 19644348
N-tert-butyl-2-[4-(butylaminomethyl)-2-chloro-6-ethoxyphenoxy]acetamide;hydrochloride
CID 2951353
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 17058852
2-[2-chloro-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetic acid
CID 102535900
2-[2-chloro-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539439
2-[2-chloro-4-[(3,4-dichloroanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539336
2-[2-chloro-6-ethoxy-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]acetamide
CID 964295
2-[2-chloro-6-ethoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide
CID 6501980
4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylamino]benzoic acid
CID 1017387
4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 28898119
N-tert-butyl-2-[4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-ethoxyphenoxy]acetamide
CID 66525660
N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 66531420

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide?
The IUPAC name of N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide (CID 19644670) is N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide.
What is the SMILES notation for N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide?
The canonical SMILES for N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide is CCOc1cc(CNc2ncn[nH]2)cc(Cl)c1OCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide?
The InChIKey is OKVDGYOYGGMSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5O3/c1-5-25-13-7-11(8-19-16-20-10-21-23-16)6-12(18)15(13)26-9-14(24)22-17(2,3)4/h6-7,10H,5,8-9H2,1-4H3,(H,22,24)(H2,19,20,21,23).
What are the key properties of N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide?
N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide has a molecular weight of 381.86 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-chloro-6-ethoxy-4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide is sourced from PubChem (CID 19644670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).