N-(1-adamantylmethyl)-5-[3-[(2-amino-2-methylpropyl)amino]propyl]-2-chlorobenzamide

C25H38ClN3O — CID 10298759

IUPACN-(1-adamantylmethyl)-5-[3-[(2-amino-2-methylpropyl)amino]propyl]-2-chlorobenzamide
SMILESCC(C)(N)CNCCCc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C25H38ClN3O/c1-24(2,27)15-28-7-3-4-17-5-6-22(26)21(11-17)23(30)29-16-25-12-18-8-19(13-25)10-20(9-18)14-25/h5-6,11,18-20,28H,3-4,7-10,12-16,27H2,1-2H3,(H,29,30)
InChIKeyXEWNEEIISPBQOP-UHFFFAOYSA-N
MW432.05 g/mol
LogP4.55
Rot. Bonds9

About N-(1-adamantylmethyl)-5-[3-[(2-amino-2-methylpropyl)amino]propyl]-2-chlorobenzamide

N-(1-adamantylmethyl)-5-[3-[(2-amino-2-methylpropyl)amino]propyl]-2-chlorobenzamide (PubChem CID 10298759) has the molecular formula C25H38ClN3O and a molecular weight of 432.05 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-5-[3-[(2-amino-2-methylpropyl)amino]propyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-5-[3-[(2-amino-2-methylpropyl)amino]propyl]-2-chlorobenzamide
PubChem CID10298759
Molecular FormulaC25H38ClN3O
Molecular Weight432.05 g/mol
Exact Mass431.27
IUPAC NameN-(1-adamantylmethyl)-5-[3-[(2-amino-2-methylpropyl)amino]propyl]-2-chlorobenzamide
SMILESCC(C)(N)CNCCCc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C25H38ClN3O/c1-24(2,27)15-28-7-3-4-17-5-6-22(26)21(11-17)23(30)29-16-25-12-18-8-19(13-25)10-20(9-18)14-25/h5-6,11,18-20,28H,3-4,7-10,12-16,27H2,1-2H3,(H,29,30)
InChIKeyXEWNEEIISPBQOP-UHFFFAOYSA-N
XLogP4.55
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.05
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide
CID 10295424
N-(1-adamantylmethyl)-2-chloro-5-[3-(prop-2-enylamino)propyl]benzamide
CID 10222654
N-(1-adamantylmethyl)-2-chloro-5-[3-(2-fluoroethylamino)propyl]benzamide
CID 10136060
3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 22496622
N-(1-adamantylmethyl)-5-chloro-2-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propyl]pyridine-4-carboxamide
CID 10204118
N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[3-(2-hydroxyethylamino)propyl]benzamide
CID 87786022
N-(1-adamantylmethyl)-2-chloro-5-[(3S)-3,4-dihydroxybutyl]benzamide
CID 69483573
2,2-dimethylpropyl 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 90992906
N-(1-adamantylmethyl)-5-[2-(4-aminopiperidin-1-yl)ethyl]-2-chlorobenzamide
CID 18381571
3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid
CID 18381486
N-(1-adamantylmethyl)-2-chloro-5-(methylamino)benzamide
CID 20670042
N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(3-hydroxypropylamino)ethyl]benzamide
CID 21107382

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-5-[3-[(2-amino-2-methylpropyl)amino]propyl]-2-chlorobenzamide?
The IUPAC name of N-(1-adamantylmethyl)-5-[3-[(2-amino-2-methylpropyl)amino]propyl]-2-chlorobenzamide (CID 10298759) is N-(1-adamantylmethyl)-5-[3-[(2-amino-2-methylpropyl)amino]propyl]-2-chlorobenzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-5-[3-[(2-amino-2-methylpropyl)amino]propyl]-2-chlorobenzamide?
The canonical SMILES for N-(1-adamantylmethyl)-5-[3-[(2-amino-2-methylpropyl)amino]propyl]-2-chlorobenzamide is CC(C)(N)CNCCCc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-(1-adamantylmethyl)-5-[3-[(2-amino-2-methylpropyl)amino]propyl]-2-chlorobenzamide?
The InChIKey is XEWNEEIISPBQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38ClN3O/c1-24(2,27)15-28-7-3-4-17-5-6-22(26)21(11-17)23(30)29-16-25-12-18-8-19(13-25)10-20(9-18)14-25/h5-6,11,18-20,28H,3-4,7-10,12-16,27H2,1-2H3,(H,29,30).
What are the key properties of N-(1-adamantylmethyl)-5-[3-[(2-amino-2-methylpropyl)amino]propyl]-2-chlorobenzamide?
N-(1-adamantylmethyl)-5-[3-[(2-amino-2-methylpropyl)amino]propyl]-2-chlorobenzamide has a molecular weight of 432.05 g/mol, XLogP of 4.55, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-5-[3-[(2-amino-2-methylpropyl)amino]propyl]-2-chlorobenzamide is sourced from PubChem (CID 10298759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).