2-[3-[[(3R)-3-butyl-4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]phenoxy]acetaldehyde

C24H28ClN3O3 — CID 89259233

IUPAC2-[3-[[(3R)-3-butyl-4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]phenoxy]acetaldehyde
SMILESCCCC[C@@H]1CN(Cc2cccc(OCC=O)c2)CCN1c1nc2ccc(Cl)cc2o1
InChIInChI=1S/C24H28ClN3O3/c1-2-3-6-20-17-27(16-18-5-4-7-21(14-18)30-13-12-29)10-11-28(20)24-26-22-9-8-19(25)15-23(22)31-24/h4-5,7-9,12,14-15,20H,2-3,6,10-11,13,16-17H2,1H3/t20-/m1/s1
InChIKeyHYWFZMKUZRNNPK-HXUWFJFHSA-N
MW441.96 g/mol
LogP4.94
Rot. Bonds9

About 2-[3-[[(3R)-3-butyl-4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]phenoxy]acetaldehyde

2-[3-[[(3R)-3-butyl-4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]phenoxy]acetaldehyde (PubChem CID 89259233) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is 2-[3-[[(3R)-3-butyl-4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]phenoxy]acetaldehyde.

Molecular Properties

Compound Name2-[3-[[(3R)-3-butyl-4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]phenoxy]acetaldehyde
PubChem CID89259233
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name2-[3-[[(3R)-3-butyl-4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]phenoxy]acetaldehyde
SMILESCCCC[C@@H]1CN(Cc2cccc(OCC=O)c2)CCN1c1nc2ccc(Cl)cc2o1
InChIInChI=1S/C24H28ClN3O3/c1-2-3-6-20-17-27(16-18-5-4-7-21(14-18)30-13-12-29)10-11-28(20)24-26-22-9-8-19(25)15-23(22)31-24/h4-5,7-9,12,14-15,20H,2-3,6,10-11,13,16-17H2,1H3/t20-/m1/s1
InChIKeyHYWFZMKUZRNNPK-HXUWFJFHSA-N
XLogP4.94
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[[(3R)-3-butyl-4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]phenoxy]acetaldehyde 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-[3-(morpholin-4-ylmethyl)phenoxy]acetaldehyde
CID 54183396
2-[3-[[4-(6-chloro-1,3-benzoxazol-2-yl)-3-propan-2-ylpiperazin-1-yl]methyl]-5-methylphenyl]acetic acid
CID 71083436
[2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]methanol
CID 125495214
1-methyl-4-[(3-propoxyphenyl)methyl]piperazine
CID 70470634
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
2-[3-[[3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylphenoxy]acetic acid
CID 66657885
2-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-1,3-benzoxazole
CID 75131872
2-[(2R)-1-cyclopentyl-4-[(3-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51901392
ethyl 1-(6-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 57360960
1-(6-chloro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine
CID 83842622
6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 46882226
1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65066222

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3R)-3-butyl-4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]phenoxy]acetaldehyde?
The IUPAC name of 2-[3-[[(3R)-3-butyl-4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]phenoxy]acetaldehyde (CID 89259233) is 2-[3-[[(3R)-3-butyl-4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]phenoxy]acetaldehyde.
What is the SMILES notation for 2-[3-[[(3R)-3-butyl-4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]phenoxy]acetaldehyde?
The canonical SMILES for 2-[3-[[(3R)-3-butyl-4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]phenoxy]acetaldehyde is CCCC[C@@H]1CN(Cc2cccc(OCC=O)c2)CCN1c1nc2ccc(Cl)cc2o1.
What is the InChIKey of 2-[3-[[(3R)-3-butyl-4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]phenoxy]acetaldehyde?
The InChIKey is HYWFZMKUZRNNPK-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-2-3-6-20-17-27(16-18-5-4-7-21(14-18)30-13-12-29)10-11-28(20)24-26-22-9-8-19(25)15-23(22)31-24/h4-5,7-9,12,14-15,20H,2-3,6,10-11,13,16-17H2,1H3/t20-/m1/s1.
What are the key properties of 2-[3-[[(3R)-3-butyl-4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]phenoxy]acetaldehyde?
2-[3-[[(3R)-3-butyl-4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]phenoxy]acetaldehyde has a molecular weight of 441.96 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3R)-3-butyl-4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]phenoxy]acetaldehyde is sourced from PubChem (CID 89259233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).