2-[3-(1-adamantylmethylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)benzamide

C27H33FN2O3 — CID 72704374

IUPAC2-[3-(1-adamantylmethylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)cc1)c1ccccc1OCC(O)CNCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H33FN2O3/c28-21-5-7-22(8-6-21)30-26(32)24-3-1-2-4-25(24)33-16-23(31)15-29-17-27-12-18-9-19(13-27)11-20(10-18)14-27/h1-8,18-20,23,29,31H,9-17H2,(H,30,32)
InChIKeyIKPZYYBLMDGUKD-UHFFFAOYSA-N
MW452.57 g/mol
LogP4.62
Rot. Bonds9

About 2-[3-(1-adamantylmethylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)benzamide

2-[3-(1-adamantylmethylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)benzamide (PubChem CID 72704374) has the molecular formula C27H33FN2O3 and a molecular weight of 452.57 g/mol. Its IUPAC name is 2-[3-(1-adamantylmethylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name2-[3-(1-adamantylmethylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)benzamide
PubChem CID72704374
Molecular FormulaC27H33FN2O3
Molecular Weight452.57 g/mol
Exact Mass452.25
IUPAC Name2-[3-(1-adamantylmethylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)cc1)c1ccccc1OCC(O)CNCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H33FN2O3/c28-21-5-7-22(8-6-21)30-26(32)24-3-1-2-4-25(24)33-16-23(31)15-29-17-27-12-18-9-19(13-27)11-20(10-18)14-27/h1-8,18-20,23,29,31H,9-17H2,(H,30,32)
InChIKeyIKPZYYBLMDGUKD-UHFFFAOYSA-N
XLogP4.62
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[3-(1-adamantylmethylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-(4-fluorophenyl)benzamide
CID 140750916
2-[3-(1-adamantylmethylamino)-2-hydroxypropoxy]-N-(2-phenylethyl)benzamide
CID 72703342
3-[3-(1-adamantylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)naphthalene-2-carboxamide
CID 72705337
N-[2-[(4-fluorophenyl)carbamoyl]phenyl]adamantane-1-carboxamide
CID 4919442
[2-hydroxy-3-[2-(phenylcarbamoyl)phenoxy]propyl]-dipropylazanium
CID 5034063
2-[3-(1-adamantylmethylamino)propoxy]-N-(3-methylbutyl)benzamide
CID 147505485
2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 140750926
N-(3-fluorophenyl)-2-(2-methylpropoxy)benzamide
CID 54788403
2-[3-(dipropylamino)-2-hydroxypropoxy]-N-phenylbenzamide chloride
CID 53351492
[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl] adamantane-1-carboxylate
CID 2827380
N-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethoxy)benzamide
CID 86907828
N-[4-[(2S)-2-hydroxybutoxy]phenyl]-2-methoxybenzamide
CID 119051375

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-adamantylmethylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)benzamide?
The IUPAC name of 2-[3-(1-adamantylmethylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)benzamide (CID 72704374) is 2-[3-(1-adamantylmethylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 2-[3-(1-adamantylmethylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 2-[3-(1-adamantylmethylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)benzamide is O=C(Nc1ccc(F)cc1)c1ccccc1OCC(O)CNCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[3-(1-adamantylmethylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)benzamide?
The InChIKey is IKPZYYBLMDGUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O3/c28-21-5-7-22(8-6-21)30-26(32)24-3-1-2-4-25(24)33-16-23(31)15-29-17-27-12-18-9-19(13-27)11-20(10-18)14-27/h1-8,18-20,23,29,31H,9-17H2,(H,30,32).
What are the key properties of 2-[3-(1-adamantylmethylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)benzamide?
2-[3-(1-adamantylmethylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)benzamide has a molecular weight of 452.57 g/mol, XLogP of 4.62, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-adamantylmethylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 72704374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).