sodium 2-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-2-phenylcyclopropane-1-carboxylate

C17H18N3NaO3 — CID 154780906

IUPACsodium 2-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-2-phenylcyclopropane-1-carboxylate
SMILESCn1cnc(CCNC(=O)C2(c3ccccc3)CC2C(=O)[O-])c1.[Na+]
InChIInChI=1S/C17H19N3O3.Na/c1-20-10-13(19-11-20)7-8-18-16(23)17(9-14(17)15(21)22)12-5-3-2-4-6-12;/h2-6,10-11,14H,7-9H2,1H3,(H,18,23)(H,21,22);/q;+1/p-1
InChIKeyCZFWORRGINOOPF-UHFFFAOYSA-M
MW335.34 g/mol
LogP-3.21
Rot. Bonds6

About sodium 2-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-2-phenylcyclopropane-1-carboxylate

sodium 2-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-2-phenylcyclopropane-1-carboxylate (PubChem CID 154780906) has the molecular formula C17H18N3NaO3 and a molecular weight of 335.34 g/mol. Its IUPAC name is sodium 2-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namesodium 2-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-2-phenylcyclopropane-1-carboxylate
PubChem CID154780906
Molecular FormulaC17H18N3NaO3
Molecular Weight335.34 g/mol
Exact Mass335.12
IUPAC Namesodium 2-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-2-phenylcyclopropane-1-carboxylate
SMILESCn1cnc(CCNC(=O)C2(c3ccccc3)CC2C(=O)[O-])c1.[Na+]
InChIInChI=1S/C17H19N3O3.Na/c1-20-10-13(19-11-20)7-8-18-16(23)17(9-14(17)15(21)22)12-5-3-2-4-6-12;/h2-6,10-11,14H,7-9H2,1H3,(H,18,23)(H,21,22);/q;+1/p-1
InChIKeyCZFWORRGINOOPF-UHFFFAOYSA-M
XLogP-3.21
TPSA87.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 5-3.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of sodium 2-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-2-phenylcyclopropane-1-carboxylate (CID 154780906) is sodium 2-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for sodium 2-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for sodium 2-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-2-phenylcyclopropane-1-carboxylate is Cn1cnc(CCNC(=O)C2(c3ccccc3)CC2C(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 2-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-2-phenylcyclopropane-1-carboxylate?
The InChIKey is CZFWORRGINOOPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19N3O3.Na/c1-20-10-13(19-11-20)7-8-18-16(23)17(9-14(17)15(21)22)12-5-3-2-4-6-12;/h2-6,10-11,14H,7-9H2,1H3,(H,18,23)(H,21,22);/q;+1/p-1.
What are the key properties of sodium 2-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-2-phenylcyclopropane-1-carboxylate?
sodium 2-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-2-phenylcyclopropane-1-carboxylate has a molecular weight of 335.34 g/mol, XLogP of -3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 154780906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).