[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(carbamoylamino)benzoate

C20H21N3O4 — CID 4842653

IUPAC[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(carbamoylamino)benzoate
SMILESNC(=O)Nc1ccc(C(=O)OCC(=O)NC2CCCc3ccccc32)cc1
InChIInChI=1S/C20H21N3O4/c21-20(26)22-15-10-8-14(9-11-15)19(25)27-12-18(24)23-17-7-3-5-13-4-1-2-6-16(13)17/h1-2,4,6,8-11,17H,3,5,7,12H2,(H,23,24)(H3,21,22,26)
InChIKeyUZXRLORINHDBAD-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.53
Rot. Bonds5

About [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(carbamoylamino)benzoate

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(carbamoylamino)benzoate (PubChem CID 4842653) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(carbamoylamino)benzoate
PubChem CID4842653
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(carbamoylamino)benzoate
SMILESNC(=O)Nc1ccc(C(=O)OCC(=O)NC2CCCc3ccccc32)cc1
InChIInChI=1S/C20H21N3O4/c21-20(26)22-15-10-8-14(9-11-15)19(25)27-12-18(24)23-17-7-3-5-13-4-1-2-6-16(13)17/h1-2,4,6,8-11,17H,3,5,7,12H2,(H,23,24)(H3,21,22,26)
InChIKeyUZXRLORINHDBAD-UHFFFAOYSA-N
XLogP2.53
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(carbamoylamino)benzoate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(carbamoylamino)benzoate (CID 4842653) is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(carbamoylamino)benzoate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(carbamoylamino)benzoate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(carbamoylamino)benzoate is NC(=O)Nc1ccc(C(=O)OCC(=O)NC2CCCc3ccccc32)cc1.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(carbamoylamino)benzoate?
The InChIKey is UZXRLORINHDBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c21-20(26)22-15-10-8-14(9-11-15)19(25)27-12-18(24)23-17-7-3-5-13-4-1-2-6-16(13)17/h1-2,4,6,8-11,17H,3,5,7,12H2,(H,23,24)(H3,21,22,26).
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(carbamoylamino)benzoate?
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(carbamoylamino)benzoate has a molecular weight of 367.41 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(carbamoylamino)benzoate is sourced from PubChem (CID 4842653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).