5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(3,4-dimethoxyphenyl)-2,5-dihydro-1,2-oxazole

C32H39N3O3 — CID 91178390

IUPAC5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(3,4-dimethoxyphenyl)-2,5-dihydro-1,2-oxazole
SMILESCOc1ccc(C2=CC(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)ON2)cc1OC
InChIInChI=1S/C32H39N3O3/c1-36-30-17-16-27(23-31(30)37-2)29-24-28(38-33-29)15-9-10-18-34-19-21-35(22-20-34)32(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-8,11-14,16-17,23-24,28,32-33H,9-10,15,18-22H2,1-2H3
InChIKeyAXTUWQFWPGMCSO-UHFFFAOYSA-N
MW513.68 g/mol
LogP5.53
Rot. Bonds11

About 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(3,4-dimethoxyphenyl)-2,5-dihydro-1,2-oxazole

5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(3,4-dimethoxyphenyl)-2,5-dihydro-1,2-oxazole (PubChem CID 91178390) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(3,4-dimethoxyphenyl)-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(3,4-dimethoxyphenyl)-2,5-dihydro-1,2-oxazole
PubChem CID91178390
Molecular FormulaC32H39N3O3
Molecular Weight513.68 g/mol
Exact Mass513.30
IUPAC Name5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(3,4-dimethoxyphenyl)-2,5-dihydro-1,2-oxazole
SMILESCOc1ccc(C2=CC(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)ON2)cc1OC
InChIInChI=1S/C32H39N3O3/c1-36-30-17-16-27(23-31(30)37-2)29-24-28(38-33-29)15-9-10-18-34-19-21-35(22-20-34)32(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-8,11-14,16-17,23-24,28,32-33H,9-10,15,18-22H2,1-2H3
InChIKeyAXTUWQFWPGMCSO-UHFFFAOYSA-N
XLogP5.53
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 18753374
(E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 13362842
(3,4-dimethoxyphenyl) 2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]acetate;dihydrochloride
CID 67924673
1-benzhydryl-4-octylpiperazine
CID 12006583
1-benzhydryl-4-butylpiperazine
CID 13416419
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 30637665
1-benzhydryl-4-(3-chloropropyl)piperazine
CID 10936372
1-(4-benzhydrylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 3072700
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol;1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
CID 174806240
2-[(4-benzhydrylpiperazin-1-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 13179535
1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3614398
5-[4-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethoxy]-3-methoxyphenyl]penta-2,4-dienoic acid
CID 139715611

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(3,4-dimethoxyphenyl)-2,5-dihydro-1,2-oxazole?
The IUPAC name of 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(3,4-dimethoxyphenyl)-2,5-dihydro-1,2-oxazole (CID 91178390) is 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(3,4-dimethoxyphenyl)-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(3,4-dimethoxyphenyl)-2,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(3,4-dimethoxyphenyl)-2,5-dihydro-1,2-oxazole is COc1ccc(C2=CC(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)ON2)cc1OC.
What is the InChIKey of 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(3,4-dimethoxyphenyl)-2,5-dihydro-1,2-oxazole?
The InChIKey is AXTUWQFWPGMCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-36-30-17-16-27(23-31(30)37-2)29-24-28(38-33-29)15-9-10-18-34-19-21-35(22-20-34)32(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-8,11-14,16-17,23-24,28,32-33H,9-10,15,18-22H2,1-2H3.
What are the key properties of 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(3,4-dimethoxyphenyl)-2,5-dihydro-1,2-oxazole?
5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(3,4-dimethoxyphenyl)-2,5-dihydro-1,2-oxazole has a molecular weight of 513.68 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(3,4-dimethoxyphenyl)-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 91178390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).