4-[4-(4-tert-butylcyclohexyl)-5-(4-butylpiperazin-1-yl)-2-methoxyphenyl]morpholine;hydrochloride

C29H50ClN3O2 — CID 23142600

IUPAC4-[4-(4-tert-butylcyclohexyl)-5-(4-butylpiperazin-1-yl)-2-methoxyphenyl]morpholine;hydrochloride
SMILESCCCCN1CCN(c2cc(N3CCOCC3)c(OC)cc2C2CCC(C(C)(C)C)CC2)CC1.Cl
InChIInChI=1S/C29H49N3O2.ClH/c1-6-7-12-30-13-15-31(16-14-30)26-22-27(32-17-19-34-20-18-32)28(33-5)21-25(26)23-8-10-24(11-9-23)29(2,3)4;/h21-24H,6-20H2,1-5H3;1H
InChIKeyUGUQTMKJIXCBHQ-UHFFFAOYSA-N
MW508.19 g/mol
LogP6.20
Rot. Bonds7

About 4-[4-(4-tert-butylcyclohexyl)-5-(4-butylpiperazin-1-yl)-2-methoxyphenyl]morpholine;hydrochloride

4-[4-(4-tert-butylcyclohexyl)-5-(4-butylpiperazin-1-yl)-2-methoxyphenyl]morpholine;hydrochloride (PubChem CID 23142600) has the molecular formula C29H50ClN3O2 and a molecular weight of 508.19 g/mol. Its IUPAC name is 4-[4-(4-tert-butylcyclohexyl)-5-(4-butylpiperazin-1-yl)-2-methoxyphenyl]morpholine;hydrochloride.

Molecular Properties

Compound Name4-[4-(4-tert-butylcyclohexyl)-5-(4-butylpiperazin-1-yl)-2-methoxyphenyl]morpholine;hydrochloride
PubChem CID23142600
Molecular FormulaC29H50ClN3O2
Molecular Weight508.19 g/mol
Exact Mass507.36
IUPAC Name4-[4-(4-tert-butylcyclohexyl)-5-(4-butylpiperazin-1-yl)-2-methoxyphenyl]morpholine;hydrochloride
SMILESCCCCN1CCN(c2cc(N3CCOCC3)c(OC)cc2C2CCC(C(C)(C)C)CC2)CC1.Cl
InChIInChI=1S/C29H49N3O2.ClH/c1-6-7-12-30-13-15-31(16-14-30)26-22-27(32-17-19-34-20-18-32)28(33-5)21-25(26)23-8-10-24(11-9-23)29(2,3)4;/h21-24H,6-20H2,1-5H3;1H
InChIKeyUGUQTMKJIXCBHQ-UHFFFAOYSA-N
XLogP6.20
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.19
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-tert-butylcyclohexyl)-5-(4-butylpiperazin-1-yl)-2-methoxyphenyl]morpholine;hydrochloride?
The IUPAC name of 4-[4-(4-tert-butylcyclohexyl)-5-(4-butylpiperazin-1-yl)-2-methoxyphenyl]morpholine;hydrochloride (CID 23142600) is 4-[4-(4-tert-butylcyclohexyl)-5-(4-butylpiperazin-1-yl)-2-methoxyphenyl]morpholine;hydrochloride.
What is the SMILES notation for 4-[4-(4-tert-butylcyclohexyl)-5-(4-butylpiperazin-1-yl)-2-methoxyphenyl]morpholine;hydrochloride?
The canonical SMILES for 4-[4-(4-tert-butylcyclohexyl)-5-(4-butylpiperazin-1-yl)-2-methoxyphenyl]morpholine;hydrochloride is CCCCN1CCN(c2cc(N3CCOCC3)c(OC)cc2C2CCC(C(C)(C)C)CC2)CC1.Cl.
What is the InChIKey of 4-[4-(4-tert-butylcyclohexyl)-5-(4-butylpiperazin-1-yl)-2-methoxyphenyl]morpholine;hydrochloride?
The InChIKey is UGUQTMKJIXCBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O2.ClH/c1-6-7-12-30-13-15-31(16-14-30)26-22-27(32-17-19-34-20-18-32)28(33-5)21-25(26)23-8-10-24(11-9-23)29(2,3)4;/h21-24H,6-20H2,1-5H3;1H.
What are the key properties of 4-[4-(4-tert-butylcyclohexyl)-5-(4-butylpiperazin-1-yl)-2-methoxyphenyl]morpholine;hydrochloride?
4-[4-(4-tert-butylcyclohexyl)-5-(4-butylpiperazin-1-yl)-2-methoxyphenyl]morpholine;hydrochloride has a molecular weight of 508.19 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-tert-butylcyclohexyl)-5-(4-butylpiperazin-1-yl)-2-methoxyphenyl]morpholine;hydrochloride is sourced from PubChem (CID 23142600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).