sodium 2-(4-methylanilino)-3-naphthalen-2-ylpropanoate

C20H18NNaO2 — CID 139753308

IUPACsodium 2-(4-methylanilino)-3-naphthalen-2-ylpropanoate
SMILESCc1ccc(NC(Cc2ccc3ccccc3c2)C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C20H19NO2.Na/c1-14-6-10-18(11-7-14)21-19(20(22)23)13-15-8-9-16-4-2-3-5-17(16)12-15;/h2-12,19,21H,13H2,1H3,(H,22,23);/q;+1/p-1
InChIKeyLEMYAFTXXAYROA-UHFFFAOYSA-M
MW327.36 g/mol
LogP-0.07
Rot. Bonds5

About sodium 2-(4-methylanilino)-3-naphthalen-2-ylpropanoate

sodium 2-(4-methylanilino)-3-naphthalen-2-ylpropanoate (PubChem CID 139753308) has the molecular formula C20H18NNaO2 and a molecular weight of 327.36 g/mol. Its IUPAC name is sodium 2-(4-methylanilino)-3-naphthalen-2-ylpropanoate.

Molecular Properties

Compound Namesodium 2-(4-methylanilino)-3-naphthalen-2-ylpropanoate
PubChem CID139753308
Molecular FormulaC20H18NNaO2
Molecular Weight327.36 g/mol
Exact Mass327.12
IUPAC Namesodium 2-(4-methylanilino)-3-naphthalen-2-ylpropanoate
SMILESCc1ccc(NC(Cc2ccc3ccccc3c2)C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C20H19NO2.Na/c1-14-6-10-18(11-7-14)21-19(20(22)23)13-15-8-9-16-4-2-3-5-17(16)12-15;/h2-12,19,21H,13H2,1H3,(H,22,23);/q;+1/p-1
InChIKeyLEMYAFTXXAYROA-UHFFFAOYSA-M
XLogP-0.07
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

sodium 2-(4-methylanilino)-3-naphthalen-1-ylpropanoate
CID 139753335
N-(4-methylphenyl)-2-naphthalen-2-ylacetamide
CID 9411639
[4-(1-naphthalen-2-ylpropan-2-ylamino)phenyl] acetate
CID 168720430
(2S)-2-benzamido-3-naphthalen-2-ylpropanoic acid
CID 18652421
ethane;4-(1-naphthalen-2-ylpropan-2-ylamino)phenol
CID 145300140
sodium 2-naphthalen-2-ylacetate
CID 23688045
3-naphthalen-2-yl-2-[(2-phenylacetyl)amino]propanoic acid
CID 139753355
methyl (2S)-3-naphthalen-2-yl-2-(propan-2-ylamino)propanoate
CID 126517010
(4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl)carbamic acid
CID 19032004
3-methyl-N-(4-methylphenyl)-2-[(2-naphthalen-2-ylacetyl)amino]butanamide
CID 60575785
(2S)-2-amino-N-methyl-N-[(4-methylphenyl)methyl]-3-naphthalen-2-ylpropanamide
CID 54197832
(2S)-4-methyl-2-(methyliodanuidylamino)-1-naphthalen-2-ylpentan-3-one
CID 163397797

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-methylanilino)-3-naphthalen-2-ylpropanoate?
The IUPAC name of sodium 2-(4-methylanilino)-3-naphthalen-2-ylpropanoate (CID 139753308) is sodium 2-(4-methylanilino)-3-naphthalen-2-ylpropanoate.
What is the SMILES notation for sodium 2-(4-methylanilino)-3-naphthalen-2-ylpropanoate?
The canonical SMILES for sodium 2-(4-methylanilino)-3-naphthalen-2-ylpropanoate is Cc1ccc(NC(Cc2ccc3ccccc3c2)C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-(4-methylanilino)-3-naphthalen-2-ylpropanoate?
The InChIKey is LEMYAFTXXAYROA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19NO2.Na/c1-14-6-10-18(11-7-14)21-19(20(22)23)13-15-8-9-16-4-2-3-5-17(16)12-15;/h2-12,19,21H,13H2,1H3,(H,22,23);/q;+1/p-1.
What are the key properties of sodium 2-(4-methylanilino)-3-naphthalen-2-ylpropanoate?
sodium 2-(4-methylanilino)-3-naphthalen-2-ylpropanoate has a molecular weight of 327.36 g/mol, XLogP of -0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-methylanilino)-3-naphthalen-2-ylpropanoate is sourced from PubChem (CID 139753308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).