methyl 4-(diethylcarbamoylamino)benzoate

C13H18N2O3 — CID 890342

IUPACmethyl 4-(diethylcarbamoylamino)benzoate
SMILESCCN(CC)C(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H18N2O3/c1-4-15(5-2)13(17)14-11-8-6-10(7-9-11)12(16)18-3/h6-9H,4-5H2,1-3H3,(H,14,17)
InChIKeyASSBRBUNWQVNQT-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.35
Rot. Bonds4

About methyl 4-(diethylcarbamoylamino)benzoate

methyl 4-(diethylcarbamoylamino)benzoate (PubChem CID 890342) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 4-(diethylcarbamoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(diethylcarbamoylamino)benzoate
PubChem CID890342
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 4-(diethylcarbamoylamino)benzoate
SMILESCCN(CC)C(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H18N2O3/c1-4-15(5-2)13(17)14-11-8-6-10(7-9-11)12(16)18-3/h6-9H,4-5H2,1-3H3,(H,14,17)
InChIKeyASSBRBUNWQVNQT-UHFFFAOYSA-N
XLogP2.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Procaine
CID 4914
Padimate-O
CID 30541
Benzonatate
CID 7699
Tetracaine
CID 5411
Procaine Hydrochloride
CID 5795
Butacaine
CID 2480
Tetracaine Hydrochloride
CID 8695
Ethyl 4-(dimethylamino)benzoate
CID 25127
Dimethocaine
CID 7177
Ethyl 4-((2-(1-piperidinyl)acetyl)amino)benzoate
CID 3300
Benzoic acid, 4-(dimethylamino)-, pentyl ester
CID 26890
Deanol Acetamidobenzoate
CID 19265

Frequently Asked Questions

What is the IUPAC name of methyl 4-(diethylcarbamoylamino)benzoate?
The IUPAC name of methyl 4-(diethylcarbamoylamino)benzoate (CID 890342) is methyl 4-(diethylcarbamoylamino)benzoate.
What is the SMILES notation for methyl 4-(diethylcarbamoylamino)benzoate?
The canonical SMILES for methyl 4-(diethylcarbamoylamino)benzoate is CCN(CC)C(=O)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(diethylcarbamoylamino)benzoate?
The InChIKey is ASSBRBUNWQVNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-4-15(5-2)13(17)14-11-8-6-10(7-9-11)12(16)18-3/h6-9H,4-5H2,1-3H3,(H,14,17).
What are the key properties of methyl 4-(diethylcarbamoylamino)benzoate?
methyl 4-(diethylcarbamoylamino)benzoate has a molecular weight of 250.30 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(diethylcarbamoylamino)benzoate is sourced from PubChem (CID 890342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).