ethyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

C21H20Cl2N2O2 — CID 57471182

IUPACethyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCCOC(=O)NC1CCc2ccc(C#N)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H20Cl2N2O2/c1-2-27-21(26)25-20-8-6-15-5-3-14(12-24)10-16(15)17(20)9-13-4-7-18(22)19(23)11-13/h3-5,7,10-11,17,20H,2,6,8-9H2,1H3,(H,25,26)
InChIKeyOAERTTLQWFCLCB-UHFFFAOYSA-N
MW403.31 g/mol
LogP5.25
Rot. Bonds4

About ethyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

ethyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (PubChem CID 57471182) has the molecular formula C21H20Cl2N2O2 and a molecular weight of 403.31 g/mol. Its IUPAC name is ethyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
PubChem CID57471182
Molecular FormulaC21H20Cl2N2O2
Molecular Weight403.31 g/mol
Exact Mass402.09
IUPAC Nameethyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCCOC(=O)NC1CCc2ccc(C#N)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H20Cl2N2O2/c1-2-27-21(26)25-20-8-6-15-5-3-14(12-24)10-16(15)17(20)9-13-4-7-18(22)19(23)11-13/h3-5,7,10-11,17,20H,2,6,8-9H2,1H3,(H,25,26)
InChIKeyOAERTTLQWFCLCB-UHFFFAOYSA-N
XLogP5.25
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.31
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The IUPAC name of ethyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (CID 57471182) is ethyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.
What is the SMILES notation for ethyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The canonical SMILES for ethyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is CCOC(=O)NC1CCc2ccc(C#N)cc2C1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The InChIKey is OAERTTLQWFCLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2/c1-2-27-21(26)25-20-8-6-15-5-3-14(12-24)10-16(15)17(20)9-13-4-7-18(22)19(23)11-13/h3-5,7,10-11,17,20H,2,6,8-9H2,1H3,(H,25,26).
What are the key properties of ethyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
ethyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate has a molecular weight of 403.31 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is sourced from PubChem (CID 57471182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).