3-[4-[2-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]ethoxy]phenyl]benzamide

C25H32N2O2 — CID 71125468

IUPAC3-[4-[2-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]ethoxy]phenyl]benzamide
SMILESC[C@@H]1C(NCCOc2ccc(-c3cccc(C(N)=O)c3)cc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C25H32N2O2/c1-16-22-14-20(25(22,2)3)15-23(16)27-11-12-29-21-9-7-17(8-10-21)18-5-4-6-19(13-18)24(26)28/h4-10,13,16,20,22-23,27H,11-12,14-15H2,1-3H3,(H2,26,28)/t16-,20+,22-,23?/m0/s1
InChIKeyZGHHJXVBHXVXCN-FNTBWRLESA-N
MW392.54 g/mol
LogP4.49
Rot. Bonds7

About 3-[4-[2-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]ethoxy]phenyl]benzamide

3-[4-[2-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]ethoxy]phenyl]benzamide (PubChem CID 71125468) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is 3-[4-[2-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]ethoxy]phenyl]benzamide.

Molecular Properties

Compound Name3-[4-[2-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]ethoxy]phenyl]benzamide
PubChem CID71125468
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name3-[4-[2-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]ethoxy]phenyl]benzamide
SMILESC[C@@H]1C(NCCOc2ccc(-c3cccc(C(N)=O)c3)cc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C25H32N2O2/c1-16-22-14-20(25(22,2)3)15-23(16)27-11-12-29-21-9-7-17(8-10-21)18-5-4-6-19(13-18)24(26)28/h4-10,13,16,20,22-23,27H,11-12,14-15H2,1-3H3,(H2,26,28)/t16-,20+,22-,23?/m0/s1
InChIKeyZGHHJXVBHXVXCN-FNTBWRLESA-N
XLogP4.49
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[2-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]ethoxy]phenyl]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

3-[4-[2-(1-adamantylamino)ethoxy]phenyl]benzamide
CID 59316491
4-[3-[[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid
CID 57474912
3-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 143629604
3-[4-[2-(thiophen-2-ylmethylamino)ethoxy]phenyl]benzamide
CID 59316398
3-[4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]phenyl]benzamide
CID 58276651
3-[4-[2-[(4-methylphenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 162324107
3-(4-phenylmethoxyphenyl)benzamide
CID 152538567
3-[4-[2-[methyl(3-methylbutyl)amino]ethoxy]phenyl]benzamide
CID 58276526
3-[4-[2-[(3,5-difluorophenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 143629555
3-[4-(4-phenylbutoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 123258613
N-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide
CID 1230918
4-[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid
CID 67389104

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]ethoxy]phenyl]benzamide?
The IUPAC name of 3-[4-[2-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]ethoxy]phenyl]benzamide (CID 71125468) is 3-[4-[2-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]ethoxy]phenyl]benzamide.
What is the SMILES notation for 3-[4-[2-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]ethoxy]phenyl]benzamide?
The canonical SMILES for 3-[4-[2-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]ethoxy]phenyl]benzamide is C[C@@H]1C(NCCOc2ccc(-c3cccc(C(N)=O)c3)cc2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 3-[4-[2-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]ethoxy]phenyl]benzamide?
The InChIKey is ZGHHJXVBHXVXCN-FNTBWRLESA-N. The full InChI is InChI=1S/C25H32N2O2/c1-16-22-14-20(25(22,2)3)15-23(16)27-11-12-29-21-9-7-17(8-10-21)18-5-4-6-19(13-18)24(26)28/h4-10,13,16,20,22-23,27H,11-12,14-15H2,1-3H3,(H2,26,28)/t16-,20+,22-,23?/m0/s1.
What are the key properties of 3-[4-[2-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]ethoxy]phenyl]benzamide?
3-[4-[2-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]ethoxy]phenyl]benzamide has a molecular weight of 392.54 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]ethoxy]phenyl]benzamide is sourced from PubChem (CID 71125468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).