lithium 3-[2-(methoxycarbonylamino)ethoxy-(4-methylphenyl)methyl]benzoate

C19H20LiNO5 — CID 68724058

IUPAClithium 3-[2-(methoxycarbonylamino)ethoxy-(4-methylphenyl)methyl]benzoate
SMILESCOC(=O)NCCOC(c1ccc(C)cc1)c1cccc(C(=O)[O-])c1.[Li+]
InChIInChI=1S/C19H21NO5.Li/c1-13-6-8-14(9-7-13)17(25-11-10-20-19(23)24-2)15-4-3-5-16(12-15)18(21)22;/h3-9,12,17H,10-11H2,1-2H3,(H,20,23)(H,21,22);/q;+1/p-1
InChIKeyLSVOCVLIZXHRPT-UHFFFAOYSA-M
MW349.31 g/mol
LogP-1.18
Rot. Bonds7

About lithium 3-[2-(methoxycarbonylamino)ethoxy-(4-methylphenyl)methyl]benzoate

lithium 3-[2-(methoxycarbonylamino)ethoxy-(4-methylphenyl)methyl]benzoate (PubChem CID 68724058) has the molecular formula C19H20LiNO5 and a molecular weight of 349.31 g/mol. Its IUPAC name is lithium 3-[2-(methoxycarbonylamino)ethoxy-(4-methylphenyl)methyl]benzoate.

Molecular Properties

Compound Namelithium 3-[2-(methoxycarbonylamino)ethoxy-(4-methylphenyl)methyl]benzoate
PubChem CID68724058
Molecular FormulaC19H20LiNO5
Molecular Weight349.31 g/mol
Exact Mass349.15
IUPAC Namelithium 3-[2-(methoxycarbonylamino)ethoxy-(4-methylphenyl)methyl]benzoate
SMILESCOC(=O)NCCOC(c1ccc(C)cc1)c1cccc(C(=O)[O-])c1.[Li+]
InChIInChI=1S/C19H21NO5.Li/c1-13-6-8-14(9-7-13)17(25-11-10-20-19(23)24-2)15-4-3-5-16(12-15)18(21)22;/h3-9,12,17H,10-11H2,1-2H3,(H,20,23)(H,21,22);/q;+1/p-1
InChIKeyLSVOCVLIZXHRPT-UHFFFAOYSA-M
XLogP-1.18
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-aminoethoxy-(4-methylphenyl)methyl]benzoic acid
CID 68723668
5-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2-fluorobenzoic acid
CID 59378371
methyl N-[2-[(3-chlorophenyl)-[3-[[1-(methylamino)-1-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethyl]carbamate
CID 68725601
bis(2-methyl-N-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]-1-phenylpropan-2-amine);oxalate
CID 21152509
methyl N-[2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
CID 75068159
methyl N-[3-methyl-2-(4-methylphenyl)butyl]carbamate
CID 123813154
3-(4-methylphenyl)-N-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]propan-1-amine
CID 121338178
methyl N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]carbamate
CID 4280995
5-[2-acetamidoethoxy-(3-chlorophenyl)methyl]-2-fluorobenzoic acid
CID 58330079
methyl N-[2-[[2-methyl-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]-(3-methylphenyl)methoxy]ethyl]carbamate
CID 143914772
3-(2-benzhydryloxyethylamino)-1-(3,4-dimethylphenyl)propan-1-one
CID 110177605
tert-butyl N-[5-[bis(4-methoxyphenyl)methoxy]pentyl]carbamate
CID 44598010

Frequently Asked Questions

What is the IUPAC name of lithium 3-[2-(methoxycarbonylamino)ethoxy-(4-methylphenyl)methyl]benzoate?
The IUPAC name of lithium 3-[2-(methoxycarbonylamino)ethoxy-(4-methylphenyl)methyl]benzoate (CID 68724058) is lithium 3-[2-(methoxycarbonylamino)ethoxy-(4-methylphenyl)methyl]benzoate.
What is the SMILES notation for lithium 3-[2-(methoxycarbonylamino)ethoxy-(4-methylphenyl)methyl]benzoate?
The canonical SMILES for lithium 3-[2-(methoxycarbonylamino)ethoxy-(4-methylphenyl)methyl]benzoate is COC(=O)NCCOC(c1ccc(C)cc1)c1cccc(C(=O)[O-])c1.[Li+].
What is the InChIKey of lithium 3-[2-(methoxycarbonylamino)ethoxy-(4-methylphenyl)methyl]benzoate?
The InChIKey is LSVOCVLIZXHRPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21NO5.Li/c1-13-6-8-14(9-7-13)17(25-11-10-20-19(23)24-2)15-4-3-5-16(12-15)18(21)22;/h3-9,12,17H,10-11H2,1-2H3,(H,20,23)(H,21,22);/q;+1/p-1.
What are the key properties of lithium 3-[2-(methoxycarbonylamino)ethoxy-(4-methylphenyl)methyl]benzoate?
lithium 3-[2-(methoxycarbonylamino)ethoxy-(4-methylphenyl)methyl]benzoate has a molecular weight of 349.31 g/mol, XLogP of -1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-[2-(methoxycarbonylamino)ethoxy-(4-methylphenyl)methyl]benzoate is sourced from PubChem (CID 68724058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).