3-(4-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]adamantane-1-carboxamide

C24H26ClNO3 — CID 15983462

IUPAC3-(4-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]adamantane-1-carboxamide
SMILESO=C(NCc1ccc(O)c(O)c1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2
InChIInChI=1S/C24H26ClNO3/c25-19-4-2-18(3-5-19)23-9-16-7-17(10-23)12-24(11-16,14-23)22(29)26-13-15-1-6-20(27)21(28)8-15/h1-6,8,16-17,27-28H,7,9-14H2,(H,26,29)
InChIKeyKNZHUAFGWMRPPB-UHFFFAOYSA-N
MW411.93 g/mol
LogP4.91
Rot. Bonds4

About 3-(4-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]adamantane-1-carboxamide

3-(4-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]adamantane-1-carboxamide (PubChem CID 15983462) has the molecular formula C24H26ClNO3 and a molecular weight of 411.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]adamantane-1-carboxamide
PubChem CID15983462
Molecular FormulaC24H26ClNO3
Molecular Weight411.93 g/mol
Exact Mass411.16
IUPAC Name3-(4-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]adamantane-1-carboxamide
SMILESO=C(NCc1ccc(O)c(O)c1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2
InChIInChI=1S/C24H26ClNO3/c25-19-4-2-18(3-5-19)23-9-16-7-17(10-23)12-24(11-16,14-23)22(29)26-13-15-1-6-20(27)21(28)8-15/h1-6,8,16-17,27-28H,7,9-14H2,(H,26,29)
InChIKeyKNZHUAFGWMRPPB-UHFFFAOYSA-N
XLogP4.91
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]adamantane-1-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]adamantane-1-carboxamide (CID 15983462) is 3-(4-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]adamantane-1-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]adamantane-1-carboxamide is O=C(NCc1ccc(O)c(O)c1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]adamantane-1-carboxamide?
The InChIKey is KNZHUAFGWMRPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO3/c25-19-4-2-18(3-5-19)23-9-16-7-17(10-23)12-24(11-16,14-23)22(29)26-13-15-1-6-20(27)21(28)8-15/h1-6,8,16-17,27-28H,7,9-14H2,(H,26,29).
What are the key properties of 3-(4-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]adamantane-1-carboxamide?
3-(4-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]adamantane-1-carboxamide has a molecular weight of 411.93 g/mol, XLogP of 4.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]adamantane-1-carboxamide is sourced from PubChem (CID 15983462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).