N-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide

C25H37ClN2O — CID 10295424

IUPACN-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide
SMILESCC(C)(C)NCCCc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C25H37ClN2O/c1-24(2,3)28-8-4-5-17-6-7-22(26)21(12-17)23(29)27-16-25-13-18-9-19(14-25)11-20(10-18)15-25/h6-7,12,18-20,28H,4-5,8-11,13-16H2,1-3H3,(H,27,29)
InChIKeyOIPLMMJERWXITG-UHFFFAOYSA-N
MW417.04 g/mol
LogP5.61
Rot. Bonds7

About N-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide

N-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide (PubChem CID 10295424) has the molecular formula C25H37ClN2O and a molecular weight of 417.04 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide
PubChem CID10295424
Molecular FormulaC25H37ClN2O
Molecular Weight417.04 g/mol
Exact Mass416.26
IUPAC NameN-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide
SMILESCC(C)(C)NCCCc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C25H37ClN2O/c1-24(2,3)28-8-4-5-17-6-7-22(26)21(12-17)23(29)27-16-25-13-18-9-19(14-25)11-20(10-18)15-25/h6-7,12,18-20,28H,4-5,8-11,13-16H2,1-3H3,(H,27,29)
InChIKeyOIPLMMJERWXITG-UHFFFAOYSA-N
XLogP5.61
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.04
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide?
The IUPAC name of N-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide (CID 10295424) is N-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide?
The canonical SMILES for N-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide is CC(C)(C)NCCCc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide?
The InChIKey is OIPLMMJERWXITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClN2O/c1-24(2,3)28-8-4-5-17-6-7-22(26)21(12-17)23(29)27-16-25-13-18-9-19(14-25)11-20(10-18)15-25/h6-7,12,18-20,28H,4-5,8-11,13-16H2,1-3H3,(H,27,29).
What are the key properties of N-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide?
N-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide has a molecular weight of 417.04 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide is sourced from PubChem (CID 10295424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).