methyl 3-(1-adamantylcarbamoylamino)benzoate

C19H24N2O3 — CID 4009612

IUPACmethyl 3-(1-adamantylcarbamoylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C19H24N2O3/c1-24-17(22)15-3-2-4-16(8-15)20-18(23)21-19-9-12-5-13(10-19)7-14(6-12)11-19/h2-4,8,12-14H,5-7,9-11H2,1H3,(H2,20,21,23)
InChIKeyZFAVZYVAYDNLNT-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.56
Rot. Bonds3

About methyl 3-(1-adamantylcarbamoylamino)benzoate

methyl 3-(1-adamantylcarbamoylamino)benzoate (PubChem CID 4009612) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is methyl 3-(1-adamantylcarbamoylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(1-adamantylcarbamoylamino)benzoate
PubChem CID4009612
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Namemethyl 3-(1-adamantylcarbamoylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C19H24N2O3/c1-24-17(22)15-3-2-4-16(8-15)20-18(23)21-19-9-12-5-13(10-19)7-14(6-12)11-19/h2-4,8,12-14H,5-7,9-11H2,1H3,(H2,20,21,23)
InChIKeyZFAVZYVAYDNLNT-UHFFFAOYSA-N
XLogP3.56
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-adamantylcarbamoylamino)benzoate?
The IUPAC name of methyl 3-(1-adamantylcarbamoylamino)benzoate (CID 4009612) is methyl 3-(1-adamantylcarbamoylamino)benzoate.
What is the SMILES notation for methyl 3-(1-adamantylcarbamoylamino)benzoate?
The canonical SMILES for methyl 3-(1-adamantylcarbamoylamino)benzoate is COC(=O)c1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of methyl 3-(1-adamantylcarbamoylamino)benzoate?
The InChIKey is ZFAVZYVAYDNLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-24-17(22)15-3-2-4-16(8-15)20-18(23)21-19-9-12-5-13(10-19)7-14(6-12)11-19/h2-4,8,12-14H,5-7,9-11H2,1H3,(H2,20,21,23).
What are the key properties of methyl 3-(1-adamantylcarbamoylamino)benzoate?
methyl 3-(1-adamantylcarbamoylamino)benzoate has a molecular weight of 328.41 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-adamantylcarbamoylamino)benzoate is sourced from PubChem (CID 4009612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).