tert-butyl 2-[4-[2-(6-carbamimidoylnaphthalen-2-yl)ethyl]phenoxy]acetate

C25H28N2O3 — CID 10644932

IUPACtert-butyl 2-[4-[2-(6-carbamimidoylnaphthalen-2-yl)ethyl]phenoxy]acetate
SMILES[H]/N=C(\N)c1ccc2cc(CCc3ccc(OCC(=O)OC(C)(C)C)cc3)ccc2c1
InChIInChI=1S/C25H28N2O3/c1-25(2,3)30-23(28)16-29-22-12-7-17(8-13-22)4-5-18-6-9-20-15-21(24(26)27)11-10-19(20)14-18/h6-15H,4-5,16H2,1-3H3,(H3,26,27)
InChIKeyBYFOSDKYIJXRLA-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.63
Rot. Bonds7

About tert-butyl 2-[4-[2-(6-carbamimidoylnaphthalen-2-yl)ethyl]phenoxy]acetate

tert-butyl 2-[4-[2-(6-carbamimidoylnaphthalen-2-yl)ethyl]phenoxy]acetate (PubChem CID 10644932) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-(6-carbamimidoylnaphthalen-2-yl)ethyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-(6-carbamimidoylnaphthalen-2-yl)ethyl]phenoxy]acetate
PubChem CID10644932
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Nametert-butyl 2-[4-[2-(6-carbamimidoylnaphthalen-2-yl)ethyl]phenoxy]acetate
SMILES[H]/N=C(\N)c1ccc2cc(CCc3ccc(OCC(=O)OC(C)(C)C)cc3)ccc2c1
InChIInChI=1S/C25H28N2O3/c1-25(2,3)30-23(28)16-29-22-12-7-17(8-13-22)4-5-18-6-9-20-15-21(24(26)27)11-10-19(20)14-18/h6-15H,4-5,16H2,1-3H3,(H3,26,27)
InChIKeyBYFOSDKYIJXRLA-UHFFFAOYSA-N
XLogP4.63
TPSA85.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(6-carbamimidoylnaphthalen-2-yl)oxyacetate
CID 10904773
tert-butyl 2-[4-[(6-carbamimidoyl-2-benzofuran-1-carbonyl)amino]phenoxy]acetate
CID 67721890
tert-butyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 14775456
tert-butyl 2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]-3-methylphenoxy]acetate
CID 23370049
6-[(4-methylphenyl)methoxy]naphthalene-2-carboximidamide
CID 131981178
6-methoxynaphthalene-2-carboximidamide
CID 3274917
tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]acetate
CID 57301381
tert-butyl 2-(4-prop-1-en-2-ylphenoxy)acetate
CID 21185662
(2S)-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid
CID 58572945
2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid
CID 19764531
(6-carbamimidoylnaphthalen-2-yl) octadecanoate
CID 13146240
(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl butanoate
CID 57163246

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-(6-carbamimidoylnaphthalen-2-yl)ethyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[2-(6-carbamimidoylnaphthalen-2-yl)ethyl]phenoxy]acetate (CID 10644932) is tert-butyl 2-[4-[2-(6-carbamimidoylnaphthalen-2-yl)ethyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[2-(6-carbamimidoylnaphthalen-2-yl)ethyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[2-(6-carbamimidoylnaphthalen-2-yl)ethyl]phenoxy]acetate is [H]/N=C(\N)c1ccc2cc(CCc3ccc(OCC(=O)OC(C)(C)C)cc3)ccc2c1.
What is the InChIKey of tert-butyl 2-[4-[2-(6-carbamimidoylnaphthalen-2-yl)ethyl]phenoxy]acetate?
The InChIKey is BYFOSDKYIJXRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-25(2,3)30-23(28)16-29-22-12-7-17(8-13-22)4-5-18-6-9-20-15-21(24(26)27)11-10-19(20)14-18/h6-15H,4-5,16H2,1-3H3,(H3,26,27).
What are the key properties of tert-butyl 2-[4-[2-(6-carbamimidoylnaphthalen-2-yl)ethyl]phenoxy]acetate?
tert-butyl 2-[4-[2-(6-carbamimidoylnaphthalen-2-yl)ethyl]phenoxy]acetate has a molecular weight of 404.51 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-(6-carbamimidoylnaphthalen-2-yl)ethyl]phenoxy]acetate is sourced from PubChem (CID 10644932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).