3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-benzoxazol-2-one

C21H24ClN3O2 — CID 34199927

IUPAC3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCN1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H24ClN3O2/c22-18-8-6-17(7-9-18)16-24-11-3-10-23(12-13-24)14-15-25-19-4-1-2-5-20(19)27-21(25)26/h1-2,4-9H,3,10-16H2
InChIKeyUNEFDTHNPWJHSU-UHFFFAOYSA-N
MW385.90 g/mol
LogP3.46
Rot. Bonds5

About 3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-benzoxazol-2-one

3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-benzoxazol-2-one (PubChem CID 34199927) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-benzoxazol-2-one
PubChem CID34199927
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCN1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H24ClN3O2/c22-18-8-6-17(7-9-18)16-24-11-3-10-23(12-13-24)14-15-25-19-4-1-2-5-20(19)27-21(25)26/h1-2,4-9H,3,10-16H2
InChIKeyUNEFDTHNPWJHSU-UHFFFAOYSA-N
XLogP3.46
TPSA41.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-benzoxazol-2-one 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-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511876
3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 50965892
3-[2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 56705602
3-[2-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 94032087
3-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 34181421
3-[2-(3-oxopiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 34182716
3-[2-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 99949576
2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 9390005
1-(2-bromoethyl)-4-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 80667202
3-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 59629994
3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 10109945
3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one
CID 77091507

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-benzoxazol-2-one (CID 34199927) is 3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCN1CCCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is UNEFDTHNPWJHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c22-18-8-6-17(7-9-18)16-24-11-3-10-23(12-13-24)14-15-25-19-4-1-2-5-20(19)27-21(25)26/h1-2,4-9H,3,10-16H2.
What are the key properties of 3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-benzoxazol-2-one?
3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 385.90 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 34199927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).