[4-[1-(dimethylamino)ethoxy]benzoyl]carbamic acid

C12H16N2O4 — CID 140993202

IUPAC[4-[1-(dimethylamino)ethoxy]benzoyl]carbamic acid
SMILESCC(Oc1ccc(C(=O)NC(=O)O)cc1)N(C)C
InChIInChI=1S/C12H16N2O4/c1-8(14(2)3)18-10-6-4-9(5-7-10)11(15)13-12(16)17/h4-8H,1-3H3,(H,13,15)(H,16,17)
InChIKeyHXVKHXGDVVLXEF-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.38
Rot. Bonds4

About [4-[1-(dimethylamino)ethoxy]benzoyl]carbamic acid

[4-[1-(dimethylamino)ethoxy]benzoyl]carbamic acid (PubChem CID 140993202) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is [4-[1-(dimethylamino)ethoxy]benzoyl]carbamic acid.

Molecular Properties

Compound Name[4-[1-(dimethylamino)ethoxy]benzoyl]carbamic acid
PubChem CID140993202
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name[4-[1-(dimethylamino)ethoxy]benzoyl]carbamic acid
SMILESCC(Oc1ccc(C(=O)NC(=O)O)cc1)N(C)C
InChIInChI=1S/C12H16N2O4/c1-8(14(2)3)18-10-6-4-9(5-7-10)11(15)13-12(16)17/h4-8H,1-3H3,(H,13,15)(H,16,17)
InChIKeyHXVKHXGDVVLXEF-UHFFFAOYSA-N
XLogP1.38
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(dimethylamino)ethoxy]benzoyl]carbamic acid?
The IUPAC name of [4-[1-(dimethylamino)ethoxy]benzoyl]carbamic acid (CID 140993202) is [4-[1-(dimethylamino)ethoxy]benzoyl]carbamic acid.
What is the SMILES notation for [4-[1-(dimethylamino)ethoxy]benzoyl]carbamic acid?
The canonical SMILES for [4-[1-(dimethylamino)ethoxy]benzoyl]carbamic acid is CC(Oc1ccc(C(=O)NC(=O)O)cc1)N(C)C.
What is the InChIKey of [4-[1-(dimethylamino)ethoxy]benzoyl]carbamic acid?
The InChIKey is HXVKHXGDVVLXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(14(2)3)18-10-6-4-9(5-7-10)11(15)13-12(16)17/h4-8H,1-3H3,(H,13,15)(H,16,17).
What are the key properties of [4-[1-(dimethylamino)ethoxy]benzoyl]carbamic acid?
[4-[1-(dimethylamino)ethoxy]benzoyl]carbamic acid has a molecular weight of 252.27 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(dimethylamino)ethoxy]benzoyl]carbamic acid is sourced from PubChem (CID 140993202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).