3-(1-adamantylcarbamoylamino)benzoic acid

C18H22N2O3 — CID 44582455

IUPAC3-(1-adamantylcarbamoylamino)benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22N2O3/c21-16(22)14-2-1-3-15(7-14)19-17(23)20-18-8-11-4-12(9-18)6-13(5-11)10-18/h1-3,7,11-13H,4-6,8-10H2,(H,21,22)(H2,19,20,23)
InChIKeyIPTYXUOUPSNRTP-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.48
Rot. Bonds3

About 3-(1-adamantylcarbamoylamino)benzoic acid

3-(1-adamantylcarbamoylamino)benzoic acid (PubChem CID 44582455) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-(1-adamantylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-(1-adamantylcarbamoylamino)benzoic acid
PubChem CID44582455
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name3-(1-adamantylcarbamoylamino)benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22N2O3/c21-16(22)14-2-1-3-15(7-14)19-17(23)20-18-8-11-4-12(9-18)6-13(5-11)10-18/h1-3,7,11-13H,4-6,8-10H2,(H,21,22)(H2,19,20,23)
InChIKeyIPTYXUOUPSNRTP-UHFFFAOYSA-N
XLogP3.48
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylcarbamoylamino)benzoic acid?
The IUPAC name of 3-(1-adamantylcarbamoylamino)benzoic acid (CID 44582455) is 3-(1-adamantylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-(1-adamantylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-(1-adamantylcarbamoylamino)benzoic acid is O=C(Nc1cccc(C(=O)O)c1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantylcarbamoylamino)benzoic acid?
The InChIKey is IPTYXUOUPSNRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c21-16(22)14-2-1-3-15(7-14)19-17(23)20-18-8-11-4-12(9-18)6-13(5-11)10-18/h1-3,7,11-13H,4-6,8-10H2,(H,21,22)(H2,19,20,23).
What are the key properties of 3-(1-adamantylcarbamoylamino)benzoic acid?
3-(1-adamantylcarbamoylamino)benzoic acid has a molecular weight of 314.38 g/mol, XLogP of 3.48, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylcarbamoylamino)benzoic acid is sourced from PubChem (CID 44582455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).