methyl 3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]benzotriazole-5-carboxylate

C22H20N4O4 — CID 7706238

IUPACmethyl 3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]benzotriazole-5-carboxylate
SMILESCOC(=O)c1ccc2nnn(OCC(=O)N[C@@H](C)c3ccc4ccccc4c3)c2c1
InChIInChI=1S/C22H20N4O4/c1-14(16-8-7-15-5-3-4-6-17(15)11-16)23-21(27)13-30-26-20-12-18(22(28)29-2)9-10-19(20)24-25-26/h3-12,14H,13H2,1-2H3,(H,23,27)/t14-/m0/s1
InChIKeyTVLLHWMKAMPABZ-AWEZNQCLSA-N
MW404.43 g/mol
LogP2.68
Rot. Bonds6

About methyl 3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]benzotriazole-5-carboxylate

methyl 3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]benzotriazole-5-carboxylate (PubChem CID 7706238) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is methyl 3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]benzotriazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]benzotriazole-5-carboxylate
PubChem CID7706238
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Namemethyl 3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]benzotriazole-5-carboxylate
SMILESCOC(=O)c1ccc2nnn(OCC(=O)N[C@@H](C)c3ccc4ccccc4c3)c2c1
InChIInChI=1S/C22H20N4O4/c1-14(16-8-7-15-5-3-4-6-17(15)11-16)23-21(27)13-30-26-20-12-18(22(28)29-2)9-10-19(20)24-25-26/h3-12,14H,13H2,1-2H3,(H,23,27)/t14-/m0/s1
InChIKeyTVLLHWMKAMPABZ-AWEZNQCLSA-N
XLogP2.68
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethoxy]benzotriazole-5-carboxylate
CID 7706166
2-methoxy-N-(1-naphthalen-2-ylethyl)acetamide
CID 43011314
2-(6-methylsulfonylbenzotriazol-1-yl)oxy-N-[(1S)-1-phenylethyl]acetamide
CID 7701532
2-(6-chlorobenzotriazol-1-yl)oxy-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 2682734
methyl 3-[(4-methoxycarbonylphenyl)methoxy]benzotriazole-5-carboxylate
CID 7705938
2-(2-methoxyethoxy)-N-(1-naphthalen-2-ylethyl)acetamide
CID 43022550
N-[(1S)-1-naphthalen-2-ylethyl]-2-phenoxyacetamide
CID 7899710
2-(3-methoxyphenoxy)-N-(1-naphthalen-2-ylethyl)acetamide
CID 112779282
2-(3,5-dimethoxyphenoxy)-N-[(1R)-1-naphthalen-2-ylethyl]acetamide
CID 7714005
[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 16522916
methyl 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate
CID 7705944
N-[(1R)-1-naphthalen-2-ylethyl]-2-(4-propanoylphenoxy)acetamide
CID 7733632

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]benzotriazole-5-carboxylate?
The IUPAC name of methyl 3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]benzotriazole-5-carboxylate (CID 7706238) is methyl 3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]benzotriazole-5-carboxylate.
What is the SMILES notation for methyl 3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]benzotriazole-5-carboxylate?
The canonical SMILES for methyl 3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]benzotriazole-5-carboxylate is COC(=O)c1ccc2nnn(OCC(=O)N[C@@H](C)c3ccc4ccccc4c3)c2c1.
What is the InChIKey of methyl 3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]benzotriazole-5-carboxylate?
The InChIKey is TVLLHWMKAMPABZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-14(16-8-7-15-5-3-4-6-17(15)11-16)23-21(27)13-30-26-20-12-18(22(28)29-2)9-10-19(20)24-25-26/h3-12,14H,13H2,1-2H3,(H,23,27)/t14-/m0/s1.
What are the key properties of methyl 3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]benzotriazole-5-carboxylate?
methyl 3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]benzotriazole-5-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]benzotriazole-5-carboxylate is sourced from PubChem (CID 7706238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).