ethyl 2-[7-[(4-carbamimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

C22H26N2O3 — CID 10808900

IUPACethyl 2-[7-[(4-carbamimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILES[H]/N=C(\N)c1ccc(COc2ccc3c(c2)CC(CC(=O)OCC)CC3)cc1
InChIInChI=1S/C22H26N2O3/c1-2-26-21(25)12-16-5-6-17-9-10-20(13-19(17)11-16)27-14-15-3-7-18(8-4-15)22(23)24/h3-4,7-10,13,16H,2,5-6,11-12,14H2,1H3,(H3,23,24)
InChIKeyOIRJGRVTTRHRCM-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.61
Rot. Bonds7

About ethyl 2-[7-[(4-carbamimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

ethyl 2-[7-[(4-carbamimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (PubChem CID 10808900) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is ethyl 2-[7-[(4-carbamimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-[(4-carbamimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
PubChem CID10808900
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Nameethyl 2-[7-[(4-carbamimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILES[H]/N=C(\N)c1ccc(COc2ccc3c(c2)CC(CC(=O)OCC)CC3)cc1
InChIInChI=1S/C22H26N2O3/c1-2-26-21(25)12-16-5-6-17-9-10-20(13-19(17)11-16)27-14-15-3-7-18(8-4-15)22(23)24/h3-4,7-10,13,16H,2,5-6,11-12,14H2,1H3,(H3,23,24)
InChIKeyOIRJGRVTTRHRCM-UHFFFAOYSA-N
XLogP3.61
TPSA85.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.61
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

ethyl 2-[6-(2-amino-2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 175492620
ethyl 2-(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)acetate;hydrochloride
CID 70049815
6-[(4-methylphenyl)methoxy]naphthalene-2-carboximidamide
CID 131981178
4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane
CID 161112303
4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxymethyl]benzenecarboximidamide
CID 155542438
ethyl 2-[7-[methyl-[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70078365
ethyl 5-[[(7S)-7-amino-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pentanoate
CID 54113482
ethyl 5-[(7-amino-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]pentanoate
CID 14848615
4-[[3-[(4-carbamimidoylphenyl)methoxy]-5-methoxyphenoxy]methyl]benzenecarboximidamide
CID 156508325
4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]benzenecarboximidamide
CID 142367448
ethyl 2-[(6-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]acetate;ethyl 2-[(6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]acetate
CID 129285095
N-[6-[(4-ethanimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-ethyl-methylboronamidic acid
CID 59079910

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[(4-carbamimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The IUPAC name of ethyl 2-[7-[(4-carbamimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (CID 10808900) is ethyl 2-[7-[(4-carbamimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[7-[(4-carbamimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The canonical SMILES for ethyl 2-[7-[(4-carbamimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is [H]/N=C(\N)c1ccc(COc2ccc3c(c2)CC(CC(=O)OCC)CC3)cc1.
What is the InChIKey of ethyl 2-[7-[(4-carbamimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The InChIKey is OIRJGRVTTRHRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-2-26-21(25)12-16-5-6-17-9-10-20(13-19(17)11-16)27-14-15-3-7-18(8-4-15)22(23)24/h3-4,7-10,13,16H,2,5-6,11-12,14H2,1H3,(H3,23,24).
What are the key properties of ethyl 2-[7-[(4-carbamimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
ethyl 2-[7-[(4-carbamimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate has a molecular weight of 366.46 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[(4-carbamimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is sourced from PubChem (CID 10808900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).