1-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-3-methoxyphenyl]-5-morpholin-4-ylpentan-1-one

C28H37ClN2O4 — CID 58456873

IUPAC1-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-3-methoxyphenyl]-5-morpholin-4-ylpentan-1-one
SMILESCOc1cc(C(=O)CCCCN2CCOCC2)ccc1OC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H37ClN2O4/c1-33-28-20-23(26(32)4-2-3-13-30-16-18-34-19-17-30)7-10-27(28)35-25-11-14-31(15-12-25)21-22-5-8-24(29)9-6-22/h5-10,20,25H,2-4,11-19,21H2,1H3
InChIKeyRRXUNJWWCHGDPF-UHFFFAOYSA-N
MW501.07 g/mol
LogP5.08
Rot. Bonds11

About 1-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-3-methoxyphenyl]-5-morpholin-4-ylpentan-1-one

1-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-3-methoxyphenyl]-5-morpholin-4-ylpentan-1-one (PubChem CID 58456873) has the molecular formula C28H37ClN2O4 and a molecular weight of 501.07 g/mol. Its IUPAC name is 1-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-3-methoxyphenyl]-5-morpholin-4-ylpentan-1-one.

Molecular Properties

Compound Name1-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-3-methoxyphenyl]-5-morpholin-4-ylpentan-1-one
PubChem CID58456873
Molecular FormulaC28H37ClN2O4
Molecular Weight501.07 g/mol
Exact Mass500.24
IUPAC Name1-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-3-methoxyphenyl]-5-morpholin-4-ylpentan-1-one
SMILESCOc1cc(C(=O)CCCCN2CCOCC2)ccc1OC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H37ClN2O4/c1-33-28-20-23(26(32)4-2-3-13-30-16-18-34-19-17-30)7-10-27(28)35-25-11-14-31(15-12-25)21-22-5-8-24(29)9-6-22/h5-10,20,25H,2-4,11-19,21H2,1H3
InChIKeyRRXUNJWWCHGDPF-UHFFFAOYSA-N
XLogP5.08
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.07
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-3-methoxyphenyl]-5-morpholin-4-ylpentan-1-one?
The IUPAC name of 1-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-3-methoxyphenyl]-5-morpholin-4-ylpentan-1-one (CID 58456873) is 1-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-3-methoxyphenyl]-5-morpholin-4-ylpentan-1-one.
What is the SMILES notation for 1-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-3-methoxyphenyl]-5-morpholin-4-ylpentan-1-one?
The canonical SMILES for 1-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-3-methoxyphenyl]-5-morpholin-4-ylpentan-1-one is COc1cc(C(=O)CCCCN2CCOCC2)ccc1OC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-3-methoxyphenyl]-5-morpholin-4-ylpentan-1-one?
The InChIKey is RRXUNJWWCHGDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN2O4/c1-33-28-20-23(26(32)4-2-3-13-30-16-18-34-19-17-30)7-10-27(28)35-25-11-14-31(15-12-25)21-22-5-8-24(29)9-6-22/h5-10,20,25H,2-4,11-19,21H2,1H3.
What are the key properties of 1-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-3-methoxyphenyl]-5-morpholin-4-ylpentan-1-one?
1-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-3-methoxyphenyl]-5-morpholin-4-ylpentan-1-one has a molecular weight of 501.07 g/mol, XLogP of 5.08, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-3-methoxyphenyl]-5-morpholin-4-ylpentan-1-one is sourced from PubChem (CID 58456873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).