ethyl 4-(adamantane-1-carbonylamino)benzoate

C20H25NO3 — CID 2827422

IUPACethyl 4-(adamantane-1-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H25NO3/c1-2-24-18(22)16-3-5-17(6-4-16)21-19(23)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,2,7-12H2,1H3,(H,21,23)
InChIKeyLRMBFLGWKNJJBL-UHFFFAOYSA-N
MW327.42 g/mol
LogP4.02
Rot. Bonds4

About ethyl 4-(adamantane-1-carbonylamino)benzoate

ethyl 4-(adamantane-1-carbonylamino)benzoate (PubChem CID 2827422) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is ethyl 4-(adamantane-1-carbonylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(adamantane-1-carbonylamino)benzoate
PubChem CID2827422
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Nameethyl 4-(adamantane-1-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H25NO3/c1-2-24-18(22)16-3-5-17(6-4-16)21-19(23)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,2,7-12H2,1H3,(H,21,23)
InChIKeyLRMBFLGWKNJJBL-UHFFFAOYSA-N
XLogP4.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(adamantane-1-carbonylamino)benzoate?
The IUPAC name of ethyl 4-(adamantane-1-carbonylamino)benzoate (CID 2827422) is ethyl 4-(adamantane-1-carbonylamino)benzoate.
What is the SMILES notation for ethyl 4-(adamantane-1-carbonylamino)benzoate?
The canonical SMILES for ethyl 4-(adamantane-1-carbonylamino)benzoate is CCOC(=O)c1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of ethyl 4-(adamantane-1-carbonylamino)benzoate?
The InChIKey is LRMBFLGWKNJJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-2-24-18(22)16-3-5-17(6-4-16)21-19(23)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,2,7-12H2,1H3,(H,21,23).
What are the key properties of ethyl 4-(adamantane-1-carbonylamino)benzoate?
ethyl 4-(adamantane-1-carbonylamino)benzoate has a molecular weight of 327.42 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(adamantane-1-carbonylamino)benzoate is sourced from PubChem (CID 2827422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).