sodium 3-[2-(3,5-dichlorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylate

C14H14Cl2NNaO3 — CID 167843968

IUPACsodium 3-[2-(3,5-dichlorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylate
SMILESO=C([O-])C1CC(C(=O)NCCc2cc(Cl)cc(Cl)c2)C1.[Na+]
InChIInChI=1S/C14H15Cl2NO3.Na/c15-11-3-8(4-12(16)7-11)1-2-17-13(18)9-5-10(6-9)14(19)20;/h3-4,7,9-10H,1-2,5-6H2,(H,17,18)(H,19,20);/q;+1/p-1
InChIKeyNQUMXDWLSQEJCF-UHFFFAOYSA-M
MW338.17 g/mol
LogP-1.57
Rot. Bonds5

About sodium 3-[2-(3,5-dichlorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylate

sodium 3-[2-(3,5-dichlorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylate (PubChem CID 167843968) has the molecular formula C14H14Cl2NNaO3 and a molecular weight of 338.17 g/mol. Its IUPAC name is sodium 3-[2-(3,5-dichlorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namesodium 3-[2-(3,5-dichlorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylate
PubChem CID167843968
Molecular FormulaC14H14Cl2NNaO3
Molecular Weight338.17 g/mol
Exact Mass337.02
IUPAC Namesodium 3-[2-(3,5-dichlorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylate
SMILESO=C([O-])C1CC(C(=O)NCCc2cc(Cl)cc(Cl)c2)C1.[Na+]
InChIInChI=1S/C14H15Cl2NO3.Na/c15-11-3-8(4-12(16)7-11)1-2-17-13(18)9-5-10(6-9)14(19)20;/h3-4,7,9-10H,1-2,5-6H2,(H,17,18)(H,19,20);/q;+1/p-1
InChIKeyNQUMXDWLSQEJCF-UHFFFAOYSA-M
XLogP-1.57
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 5-1.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-amino-N-[2-(3,5-dichlorophenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120987724
3-amino-N-[2-(3,5-dichlorophenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119752653
3-amino-N-[2-(3,5-dichlorophenyl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119752652
(3S)-3-N-[2-(3,5-dichlorophenyl)ethyl]piperidine-1,3-dicarboxamide
CID 95160101
3-amino-N-[2-(3,5-dichlorophenyl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119752651
sodium 3-[2-(5-methyl-2-pyridinyl)ethylcarbamoyl]cyclobutane-1-carboxylate
CID 166249691
2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974491
1-N,4-N-bis[2-(4-chlorophenyl)ethyl]cyclohexane-1,4-dicarboxamide
CID 26644708
N-[2-(3,5-dichlorophenyl)ethyl]morpholine-3-carboxamide
CID 119752644
N-[2-(3,5-dichlorophenyl)ethyl]butanamide
CID 110478600
(1S,2S,3S,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 18557569
N-[2-(3-chlorophenyl)ethyl]pyrrolidine-3-carboxamide
CID 63006996

Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-(3,5-dichlorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylate?
The IUPAC name of sodium 3-[2-(3,5-dichlorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylate (CID 167843968) is sodium 3-[2-(3,5-dichlorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylate.
What is the SMILES notation for sodium 3-[2-(3,5-dichlorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylate?
The canonical SMILES for sodium 3-[2-(3,5-dichlorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylate is O=C([O-])C1CC(C(=O)NCCc2cc(Cl)cc(Cl)c2)C1.[Na+].
What is the InChIKey of sodium 3-[2-(3,5-dichlorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylate?
The InChIKey is NQUMXDWLSQEJCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15Cl2NO3.Na/c15-11-3-8(4-12(16)7-11)1-2-17-13(18)9-5-10(6-9)14(19)20;/h3-4,7,9-10H,1-2,5-6H2,(H,17,18)(H,19,20);/q;+1/p-1.
What are the key properties of sodium 3-[2-(3,5-dichlorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylate?
sodium 3-[2-(3,5-dichlorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylate has a molecular weight of 338.17 g/mol, XLogP of -1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2-(3,5-dichlorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 167843968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).