2-[4-[(2-adamantylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-tert-butylacetamide

C25H37ClN2O3 — CID 66531389

IUPAC2-[4-[(2-adamantylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-tert-butylacetamide
SMILESCCOc1cc(CNC2C3CC4CC(C3)CC2C4)c(Cl)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C25H37ClN2O3/c1-5-30-21-11-19(20(26)12-22(21)31-14-23(29)28-25(2,3)4)13-27-24-17-7-15-6-16(9-17)10-18(24)8-15/h11-12,15-18,24,27H,5-10,13-14H2,1-4H3,(H,28,29)
InChIKeyPWSGBIZMUUZGLB-UHFFFAOYSA-N
MW449.04 g/mol
LogP4.95
Rot. Bonds8

About 2-[4-[(2-adamantylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-tert-butylacetamide

2-[4-[(2-adamantylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-tert-butylacetamide (PubChem CID 66531389) has the molecular formula C25H37ClN2O3 and a molecular weight of 449.04 g/mol. Its IUPAC name is 2-[4-[(2-adamantylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[4-[(2-adamantylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-tert-butylacetamide
PubChem CID66531389
Molecular FormulaC25H37ClN2O3
Molecular Weight449.04 g/mol
Exact Mass448.25
IUPAC Name2-[4-[(2-adamantylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-tert-butylacetamide
SMILESCCOc1cc(CNC2C3CC4CC(C3)CC2C4)c(Cl)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C25H37ClN2O3/c1-5-30-21-11-19(20(26)12-22(21)31-14-23(29)28-25(2,3)4)13-27-24-17-7-15-6-16(9-17)10-18(24)8-15/h11-12,15-18,24,27H,5-10,13-14H2,1-4H3,(H,28,29)
InChIKeyPWSGBIZMUUZGLB-UHFFFAOYSA-N
XLogP4.95
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.04
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 66531420
2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]acetic acid
CID 66531363
N-tert-butyl-2-[4-(butylaminomethyl)-5-chloro-2-ethoxyphenoxy]acetamide
CID 66531408
N-tert-butyl-2-[5-chloro-4-[[2-(dimethylamino)ethylamino]methyl]-2-ethoxyphenoxy]acetamide
CID 66537655
2-[4-[(2-adamantylamino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 1017360
N-tert-butyl-2-[4-[(tert-butylamino)methyl]-5-chloro-2-methoxyphenoxy]acetamide
CID 66529720
N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-2-amine
CID 66531155
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66540843
N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide
CID 66531427
N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(2-pyridin-2-yloxyethylamino)methyl]phenoxy]acetamide
CID 66531361
N-tert-butyl-2-[5-chloro-2-methoxy-4-[(octylamino)methyl]phenoxy]acetamide
CID 66529702
2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]-N-tert-butylacetamide
CID 66529249

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-adamantylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[4-[(2-adamantylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-tert-butylacetamide (CID 66531389) is 2-[4-[(2-adamantylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[4-[(2-adamantylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[4-[(2-adamantylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-tert-butylacetamide is CCOc1cc(CNC2C3CC4CC(C3)CC2C4)c(Cl)cc1OCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[4-[(2-adamantylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-tert-butylacetamide?
The InChIKey is PWSGBIZMUUZGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClN2O3/c1-5-30-21-11-19(20(26)12-22(21)31-14-23(29)28-25(2,3)4)13-27-24-17-7-15-6-16(9-17)10-18(24)8-15/h11-12,15-18,24,27H,5-10,13-14H2,1-4H3,(H,28,29).
What are the key properties of 2-[4-[(2-adamantylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-tert-butylacetamide?
2-[4-[(2-adamantylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-tert-butylacetamide has a molecular weight of 449.04 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-adamantylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 66531389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).