sodium 2-(4-methylanilino)-3-naphthalen-1-ylpropanoate

C20H18NNaO2 — CID 139753335

IUPACsodium 2-(4-methylanilino)-3-naphthalen-1-ylpropanoate
SMILESCc1ccc(NC(Cc2cccc3ccccc23)C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C20H19NO2.Na/c1-14-9-11-17(12-10-14)21-19(20(22)23)13-16-7-4-6-15-5-2-3-8-18(15)16;/h2-12,19,21H,13H2,1H3,(H,22,23);/q;+1/p-1
InChIKeyVVOIDZXFCOSEAY-UHFFFAOYSA-M
MW327.36 g/mol
LogP-0.07
Rot. Bonds5

About sodium 2-(4-methylanilino)-3-naphthalen-1-ylpropanoate

sodium 2-(4-methylanilino)-3-naphthalen-1-ylpropanoate (PubChem CID 139753335) has the molecular formula C20H18NNaO2 and a molecular weight of 327.36 g/mol. Its IUPAC name is sodium 2-(4-methylanilino)-3-naphthalen-1-ylpropanoate.

Molecular Properties

Compound Namesodium 2-(4-methylanilino)-3-naphthalen-1-ylpropanoate
PubChem CID139753335
Molecular FormulaC20H18NNaO2
Molecular Weight327.36 g/mol
Exact Mass327.12
IUPAC Namesodium 2-(4-methylanilino)-3-naphthalen-1-ylpropanoate
SMILESCc1ccc(NC(Cc2cccc3ccccc23)C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C20H19NO2.Na/c1-14-9-11-17(12-10-14)21-19(20(22)23)13-16-7-4-6-15-5-2-3-8-18(15)16;/h2-12,19,21H,13H2,1H3,(H,22,23);/q;+1/p-1
InChIKeyVVOIDZXFCOSEAY-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-2-ylpropanoate
CID 139753308
sodium 3-naphthalen-1-yl-2-(2-phenylpropanoylamino)propanoate
CID 139753409
sodium 2-[(3-hydroxybenzoyl)amino]-3-naphthalen-1-ylpropanoate
CID 139753382
(2S)-3-naphthalen-1-yl-2-(naphthalen-1-ylmethylamino)propanoic acid
CID 18728959
(2S)-2-(azaniumylmethyl)-3-naphthalen-1-ylpropanoate
CID 29061426
(2R)-2-(methylamino)-1-naphthalen-1-ylpentan-3-one
CID 142921923
naphthalen-1-yl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate
CID 87372289
CID 59117847
CID 59117847
(3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-naphthalen-1-ylpropanoate
CID 10045010
2-formamido-3-naphthalen-1-ylpropanoic acid
CID 23093218
(2S)-2-[[(E)-hex-3-enoyl]amino]-3-naphthalen-1-ylpropanoic acid
CID 68734078
(3S)-4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoate
CID 7168133

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-methylanilino)-3-naphthalen-1-ylpropanoate?
The IUPAC name of sodium 2-(4-methylanilino)-3-naphthalen-1-ylpropanoate (CID 139753335) is sodium 2-(4-methylanilino)-3-naphthalen-1-ylpropanoate.
What is the SMILES notation for sodium 2-(4-methylanilino)-3-naphthalen-1-ylpropanoate?
The canonical SMILES for sodium 2-(4-methylanilino)-3-naphthalen-1-ylpropanoate is Cc1ccc(NC(Cc2cccc3ccccc23)C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-(4-methylanilino)-3-naphthalen-1-ylpropanoate?
The InChIKey is VVOIDZXFCOSEAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19NO2.Na/c1-14-9-11-17(12-10-14)21-19(20(22)23)13-16-7-4-6-15-5-2-3-8-18(15)16;/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-1-ylpropanoate?
sodium 2-(4-methylanilino)-3-naphthalen-1-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-1-ylpropanoate is sourced from PubChem (CID 139753335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).