N-(1-adamantylmethyl)-5-amino-2-chlorobenzamide

C18H23ClN2O — CID 22731487

IUPACN-(1-adamantylmethyl)-5-amino-2-chlorobenzamide
SMILESNc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H23ClN2O/c19-16-2-1-14(20)6-15(16)17(22)21-10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10,20H2,(H,21,22)
InChIKeyOOZYHAYVTFPQGA-UHFFFAOYSA-N
MW318.85 g/mol
LogP3.87
Rot. Bonds3

About N-(1-adamantylmethyl)-5-amino-2-chlorobenzamide

N-(1-adamantylmethyl)-5-amino-2-chlorobenzamide (PubChem CID 22731487) has the molecular formula C18H23ClN2O and a molecular weight of 318.85 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-5-amino-2-chlorobenzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-5-amino-2-chlorobenzamide
PubChem CID22731487
Molecular FormulaC18H23ClN2O
Molecular Weight318.85 g/mol
Exact Mass318.15
IUPAC NameN-(1-adamantylmethyl)-5-amino-2-chlorobenzamide
SMILESNc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H23ClN2O/c19-16-2-1-14(20)6-15(16)17(22)21-10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10,20H2,(H,21,22)
InChIKeyOOZYHAYVTFPQGA-UHFFFAOYSA-N
XLogP3.87
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-5-amino-2-chlorobenzamide?
The IUPAC name of N-(1-adamantylmethyl)-5-amino-2-chlorobenzamide (CID 22731487) is N-(1-adamantylmethyl)-5-amino-2-chlorobenzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-5-amino-2-chlorobenzamide?
The canonical SMILES for N-(1-adamantylmethyl)-5-amino-2-chlorobenzamide is Nc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-(1-adamantylmethyl)-5-amino-2-chlorobenzamide?
The InChIKey is OOZYHAYVTFPQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O/c19-16-2-1-14(20)6-15(16)17(22)21-10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10,20H2,(H,21,22).
What are the key properties of N-(1-adamantylmethyl)-5-amino-2-chlorobenzamide?
N-(1-adamantylmethyl)-5-amino-2-chlorobenzamide has a molecular weight of 318.85 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-5-amino-2-chlorobenzamide is sourced from PubChem (CID 22731487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).