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

C29H35ClN4O — CID 142646171

IUPAC3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-5-pyridin-2-yl-4,5-dihydro-1,2-oxazole;hydrochloride
SMILESCl.c1ccc(C(c2ccccc2)N2CCN(CCCCC3=NOC(c4ccccn4)C3)CC2)cc1
InChIInChI=1S/C29H34N4O.ClH/c1-3-11-24(12-4-1)29(25-13-5-2-6-14-25)33-21-19-32(20-22-33)18-10-8-15-26-23-28(34-31-26)27-16-7-9-17-30-27;/h1-7,9,11-14,16-17,28-29H,8,10,15,18-23H2;1H
InChIKeyMOJQWXDHGUQHTM-UHFFFAOYSA-N
MW491.08 g/mol
LogP5.90
Rot. Bonds9

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

3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-5-pyridin-2-yl-4,5-dihydro-1,2-oxazole;hydrochloride (PubChem CID 142646171) has the molecular formula C29H35ClN4O and a molecular weight of 491.08 g/mol. Its IUPAC name is 3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-5-pyridin-2-yl-4,5-dihydro-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-5-pyridin-2-yl-4,5-dihydro-1,2-oxazole;hydrochloride
PubChem CID142646171
Molecular FormulaC29H35ClN4O
Molecular Weight491.08 g/mol
Exact Mass490.25
IUPAC Name3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-5-pyridin-2-yl-4,5-dihydro-1,2-oxazole;hydrochloride
SMILESCl.c1ccc(C(c2ccccc2)N2CCN(CCCCC3=NOC(c4ccccn4)C3)CC2)cc1
InChIInChI=1S/C29H34N4O.ClH/c1-3-11-24(12-4-1)29(25-13-5-2-6-14-25)33-21-19-32(20-22-33)18-10-8-15-26-23-28(34-31-26)27-16-7-9-17-30-27;/h1-7,9,11-14,16-17,28-29H,8,10,15,18-23H2;1H
InChIKeyMOJQWXDHGUQHTM-UHFFFAOYSA-N
XLogP5.90
TPSA40.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.08
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-5-pyridin-2-yl-4,5-dihydro-1,2-oxazole;hydrochloride with MolForge

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Related Compounds

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CID 10936372
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CID 12006583
1-benzhydryl-4-butylpiperazine
CID 13416419
2-[4-[phenyl(pyridin-2-yl)methyl]piperazin-1-yl]ethanamine
CID 19370276
2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 70443429
5-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 18753374
N-[3-(4-benzhydrylpiperazin-1-yl)propyl]hydroxylamine
CID 22397650
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine
CID 71411855
2-[4-[(R)-phenyl(pyridin-4-yl)methyl]piperazin-1-yl]ethanamine
CID 174413644
3-(4-benzhydryl-1,4-diazepan-1-yl)propan-1-amine
CID 13488377
10-(4-benzhydrylpiperazin-1-yl)decane-1-sulfonic acid
CID 19700573

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-5-pyridin-2-yl-4,5-dihydro-1,2-oxazole;hydrochloride?
The IUPAC name of 3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-5-pyridin-2-yl-4,5-dihydro-1,2-oxazole;hydrochloride (CID 142646171) is 3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-5-pyridin-2-yl-4,5-dihydro-1,2-oxazole;hydrochloride.
What is the SMILES notation for 3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-5-pyridin-2-yl-4,5-dihydro-1,2-oxazole;hydrochloride?
The canonical SMILES for 3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-5-pyridin-2-yl-4,5-dihydro-1,2-oxazole;hydrochloride is Cl.c1ccc(C(c2ccccc2)N2CCN(CCCCC3=NOC(c4ccccn4)C3)CC2)cc1.
What is the InChIKey of 3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-5-pyridin-2-yl-4,5-dihydro-1,2-oxazole;hydrochloride?
The InChIKey is MOJQWXDHGUQHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O.ClH/c1-3-11-24(12-4-1)29(25-13-5-2-6-14-25)33-21-19-32(20-22-33)18-10-8-15-26-23-28(34-31-26)27-16-7-9-17-30-27;/h1-7,9,11-14,16-17,28-29H,8,10,15,18-23H2;1H.
What are the key properties of 3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-5-pyridin-2-yl-4,5-dihydro-1,2-oxazole;hydrochloride?
3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-5-pyridin-2-yl-4,5-dihydro-1,2-oxazole;hydrochloride has a molecular weight of 491.08 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-5-pyridin-2-yl-4,5-dihydro-1,2-oxazole;hydrochloride is sourced from PubChem (CID 142646171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).