ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate

C14H19BrN2O3 — CID 79162080

IUPACethyl 3-bromo-4-(diethylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N(CC)CC)c(Br)c1
InChIInChI=1S/C14H19BrN2O3/c1-4-17(5-2)14(19)16-12-8-7-10(9-11(12)15)13(18)20-6-3/h7-9H,4-6H2,1-3H3,(H,16,19)
InChIKeyWLBVQLRIIZDADN-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.50
Rot. Bonds5

About ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate

ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate (PubChem CID 79162080) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-(diethylcarbamoylamino)benzoate
PubChem CID79162080
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Nameethyl 3-bromo-4-(diethylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N(CC)CC)c(Br)c1
InChIInChI=1S/C14H19BrN2O3/c1-4-17(5-2)14(19)16-12-8-7-10(9-11(12)15)13(18)20-6-3/h7-9H,4-6H2,1-3H3,(H,16,19)
InChIKeyWLBVQLRIIZDADN-UHFFFAOYSA-N
XLogP3.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
CID 43703064
ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate
CID 175065504
ethyl 3-bromo-4-(prop-2-enoylamino)benzoate
CID 43623883
ethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate
CID 62700620
ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate
CID 62855766
ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate
CID 43623852
ethyl 3-bromo-4-[2-(methylamino)propanoylamino]benzoate
CID 62639298
ethyl 3-bromo-4-(4-chlorobutanoylamino)benzoate
CID 55204822
ethyl 3-bromo-4-(ethylsulfonylamino)benzoate
CID 43624445
ethyl 4-[(2-amino-3-methoxypropanoyl)amino]-3-bromobenzoate
CID 81082689
ethyl 3-bromo-4-[(2-bromofuran-3-carbonyl)amino]benzoate
CID 106853094
ethyl 3-bromo-4-(butan-2-ylamino)benzoate
CID 43684340

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate?
The IUPAC name of ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate (CID 79162080) is ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate.
What is the SMILES notation for ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate?
The canonical SMILES for ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate is CCOC(=O)c1ccc(NC(=O)N(CC)CC)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate?
The InChIKey is WLBVQLRIIZDADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-4-17(5-2)14(19)16-12-8-7-10(9-11(12)15)13(18)20-6-3/h7-9H,4-6H2,1-3H3,(H,16,19).
What are the key properties of ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate?
ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate has a molecular weight of 343.22 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate is sourced from PubChem (CID 79162080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).