N-tert-butyl-2-[2-methoxy-4-[[4-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]methyl]phenoxy]acetamide

C23H30N6O3 — CID 979428

IUPACN-tert-butyl-2-[2-methoxy-4-[[4-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]methyl]phenoxy]acetamide
SMILESCOc1cc(CNc2ccc(CNc3ncn[nH]3)cc2)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C23H30N6O3/c1-23(2,3)28-21(30)14-32-19-10-7-17(11-20(19)31-4)13-24-18-8-5-16(6-9-18)12-25-22-26-15-27-29-22/h5-11,15,24H,12-14H2,1-4H3,(H,28,30)(H2,25,26,27,29)
InChIKeyPOWIXPRSBVEZEW-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.33
Rot. Bonds10

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

N-tert-butyl-2-[2-methoxy-4-[[4-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]methyl]phenoxy]acetamide (PubChem CID 979428) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-tert-butyl-2-[2-methoxy-4-[[4-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[2-methoxy-4-[[4-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]methyl]phenoxy]acetamide
PubChem CID979428
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC NameN-tert-butyl-2-[2-methoxy-4-[[4-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]methyl]phenoxy]acetamide
SMILESCOc1cc(CNc2ccc(CNc3ncn[nH]3)cc2)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C23H30N6O3/c1-23(2,3)28-21(30)14-32-19-10-7-17(11-20(19)31-4)13-24-18-8-5-16(6-9-18)12-25-22-26-15-27-29-22/h5-11,15,24H,12-14H2,1-4H3,(H,28,30)(H2,25,26,27,29)
InChIKeyPOWIXPRSBVEZEW-UHFFFAOYSA-N
XLogP3.33
TPSA113.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-tert-butyl-2-[2-methoxy-4-[[4-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]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
N-tert-butyl-2-{4-[(1H-1,2,4-triazol-3-ylamino)methyl]phenoxy}acetamide
CID 962363
N-(4-{[4-(benzyloxy)-3-methoxybenzyl]amino}benzyl)-1H-1,2,4-triazol-5-amine
CID 979433
N-cyclohexyl-2-{2-ethoxy-4-[(4H-1,2,4-triazol-4-ylamino)methyl]phenoxy}acetamide
CID 1017572
N-(4-{[4-(benzyloxy)-3-ethoxybenzyl]amino}benzyl)-1H-1,2,4-triazol-5-amine
CID 2219220
2-{2-ethoxy-4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenoxy}-N-(2-methoxyphenyl)acetamide
CID 6860063
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-{4-[(4-ethoxybenzyl)amino]benzyl}-1H-1,2,4-triazol-5-amine
CID 851513
N-tert-butyl-2-{2-ethoxy-4-[(1H-1,2,4-triazol-3-ylamino)methyl]phenoxy}acetamide
CID 2200299
N-(2-methoxyphenyl)-2-{2-methoxy-4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenoxy}acetamide
CID 6860056
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 7768705

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-methoxy-4-[[4-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]methyl]phenoxy]acetamide?
The IUPAC name of N-tert-butyl-2-[2-methoxy-4-[[4-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]methyl]phenoxy]acetamide (CID 979428) is N-tert-butyl-2-[2-methoxy-4-[[4-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]methyl]phenoxy]acetamide.
What is the SMILES notation for N-tert-butyl-2-[2-methoxy-4-[[4-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]methyl]phenoxy]acetamide?
The canonical SMILES for N-tert-butyl-2-[2-methoxy-4-[[4-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]methyl]phenoxy]acetamide is COc1cc(CNc2ccc(CNc3ncn[nH]3)cc2)ccc1OCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[2-methoxy-4-[[4-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]methyl]phenoxy]acetamide?
The InChIKey is POWIXPRSBVEZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-23(2,3)28-21(30)14-32-19-10-7-17(11-20(19)31-4)13-24-18-8-5-16(6-9-18)12-25-22-26-15-27-29-22/h5-11,15,24H,12-14H2,1-4H3,(H,28,30)(H2,25,26,27,29).
What are the key properties of N-tert-butyl-2-[2-methoxy-4-[[4-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]methyl]phenoxy]acetamide?
N-tert-butyl-2-[2-methoxy-4-[[4-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]methyl]phenoxy]acetamide has a molecular weight of 438.53 g/mol, XLogP of 3.33, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-methoxy-4-[[4-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]methyl]phenoxy]acetamide is sourced from PubChem (CID 979428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).