[(2R)-2-benzylpiperazin-1-yl]-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride

C32H41ClN4O3 — CID 68989321

IUPAC[(2R)-2-benzylpiperazin-1-yl]-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride
SMILESCl.O=C(c1ncn(C2CCCCC2(O)COC2CCC2)c1-c1ccccc1)N1CCNC[C@H]1Cc1ccccc1
InChIInChI=1S/C32H40N4O3.ClH/c37-31(35-19-18-33-21-26(35)20-24-10-3-1-4-11-24)29-30(25-12-5-2-6-13-25)36(23-34-29)28-16-7-8-17-32(28,38)22-39-27-14-9-15-27;/h1-6,10-13,23,26-28,33,38H,7-9,14-22H2;1H/t26-,28?,32?;/m1./s1
InChIKeyOMZIHIYNDNBGQH-VQNOWSOHSA-N
MW565.16 g/mol
LogP5.04
Rot. Bonds8

About [(2R)-2-benzylpiperazin-1-yl]-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride

[(2R)-2-benzylpiperazin-1-yl]-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride (PubChem CID 68989321) has the molecular formula C32H41ClN4O3 and a molecular weight of 565.16 g/mol. Its IUPAC name is [(2R)-2-benzylpiperazin-1-yl]-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(2R)-2-benzylpiperazin-1-yl]-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride
PubChem CID68989321
Molecular FormulaC32H41ClN4O3
Molecular Weight565.16 g/mol
Exact Mass564.29
IUPAC Name[(2R)-2-benzylpiperazin-1-yl]-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride
SMILESCl.O=C(c1ncn(C2CCCCC2(O)COC2CCC2)c1-c1ccccc1)N1CCNC[C@H]1Cc1ccccc1
InChIInChI=1S/C32H40N4O3.ClH/c37-31(35-19-18-33-21-26(35)20-24-10-3-1-4-11-24)29-30(25-12-5-2-6-13-25)36(23-34-29)28-16-7-8-17-32(28,38)22-39-27-14-9-15-27;/h1-6,10-13,23,26-28,33,38H,7-9,14-22H2;1H/t26-,28?,32?;/m1./s1
InChIKeyOMZIHIYNDNBGQH-VQNOWSOHSA-N
XLogP5.04
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.16
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzylpiperazin-1-yl]-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride?
The IUPAC name of [(2R)-2-benzylpiperazin-1-yl]-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride (CID 68989321) is [(2R)-2-benzylpiperazin-1-yl]-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [(2R)-2-benzylpiperazin-1-yl]-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [(2R)-2-benzylpiperazin-1-yl]-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride is Cl.O=C(c1ncn(C2CCCCC2(O)COC2CCC2)c1-c1ccccc1)N1CCNC[C@H]1Cc1ccccc1.
What is the InChIKey of [(2R)-2-benzylpiperazin-1-yl]-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride?
The InChIKey is OMZIHIYNDNBGQH-VQNOWSOHSA-N. The full InChI is InChI=1S/C32H40N4O3.ClH/c37-31(35-19-18-33-21-26(35)20-24-10-3-1-4-11-24)29-30(25-12-5-2-6-13-25)36(23-34-29)28-16-7-8-17-32(28,38)22-39-27-14-9-15-27;/h1-6,10-13,23,26-28,33,38H,7-9,14-22H2;1H/t26-,28?,32?;/m1./s1.
What are the key properties of [(2R)-2-benzylpiperazin-1-yl]-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride?
[(2R)-2-benzylpiperazin-1-yl]-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride has a molecular weight of 565.16 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzylpiperazin-1-yl]-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 68989321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).