(4-chlorophenyl)-[4-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pentoxy]phenyl]methanone

C28H38ClN3O2 — CID 24994624

IUPAC(4-chlorophenyl)-[4-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pentoxy]phenyl]methanone
SMILESCN1CCC(N2CCN(CCCCCOc3ccc(C(=O)c4ccc(Cl)cc4)cc3)CC2)CC1
InChIInChI=1S/C28H38ClN3O2/c1-30-16-13-26(14-17-30)32-20-18-31(19-21-32)15-3-2-4-22-34-27-11-7-24(8-12-27)28(33)23-5-9-25(29)10-6-23/h5-12,26H,2-4,13-22H2,1H3
InChIKeyVVEXKHBVXWKRLS-UHFFFAOYSA-N
MW484.08 g/mol
LogP4.83
Rot. Bonds10

About (4-chlorophenyl)-[4-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pentoxy]phenyl]methanone

(4-chlorophenyl)-[4-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pentoxy]phenyl]methanone (PubChem CID 24994624) has the molecular formula C28H38ClN3O2 and a molecular weight of 484.08 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pentoxy]phenyl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pentoxy]phenyl]methanone
PubChem CID24994624
Molecular FormulaC28H38ClN3O2
Molecular Weight484.08 g/mol
Exact Mass483.27
IUPAC Name(4-chlorophenyl)-[4-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pentoxy]phenyl]methanone
SMILESCN1CCC(N2CCN(CCCCCOc3ccc(C(=O)c4ccc(Cl)cc4)cc3)CC2)CC1
InChIInChI=1S/C28H38ClN3O2/c1-30-16-13-26(14-17-30)32-20-18-31(19-21-32)15-3-2-4-22-34-27-11-7-24(8-12-27)28(33)23-5-9-25(29)10-6-23/h5-12,26H,2-4,13-22H2,1H3
InChIKeyVVEXKHBVXWKRLS-UHFFFAOYSA-N
XLogP4.83
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.08
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[5-[4-(4-chlorobenzoyl)phenoxy]pentyl]piperazin-1-yl]-N-methylacetamide
CID 24995257
2-[4-[5-[4-(4-chlorobenzoyl)phenoxy]pentyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 24995255
(4-chlorophenyl)-[4-[5-[4-[(2-methyltetrazol-5-yl)methyl]piperazin-1-yl]pentoxy]phenyl]methanone
CID 24996200
1-[5-(4-chlorophenoxy)pentyl]azepane
CID 127038670
1-[10-(4-chlorophenoxy)decyl]piperidine
CID 70510591
4-[3-(4-cyclopentyl-1,4-diazepan-1-yl)propoxy]benzamide
CID 134700418
4-[(4-chlorophenoxy)methyl]-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzamide
CID 118711000
1-[4-[3-(4-benzoylphenoxy)propyl]piperazin-1-yl]ethanone
CID 59372963
(4-chlorophenyl)-[4-(3-hydroxypropoxy)phenyl]methanone
CID 70878263
2-[4-[5-[4-(4-chlorobenzoyl)-3-methylphenoxy]pentyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 69171206
[(1S,4S)-5-(4-chlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10345141
2-[4-[5-[4-(4-chlorophenoxy)phenoxy]pentyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 24994317

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pentoxy]phenyl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pentoxy]phenyl]methanone (CID 24994624) is (4-chlorophenyl)-[4-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pentoxy]phenyl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pentoxy]phenyl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pentoxy]phenyl]methanone is CN1CCC(N2CCN(CCCCCOc3ccc(C(=O)c4ccc(Cl)cc4)cc3)CC2)CC1.
What is the InChIKey of (4-chlorophenyl)-[4-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pentoxy]phenyl]methanone?
The InChIKey is VVEXKHBVXWKRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN3O2/c1-30-16-13-26(14-17-30)32-20-18-31(19-21-32)15-3-2-4-22-34-27-11-7-24(8-12-27)28(33)23-5-9-25(29)10-6-23/h5-12,26H,2-4,13-22H2,1H3.
What are the key properties of (4-chlorophenyl)-[4-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pentoxy]phenyl]methanone?
(4-chlorophenyl)-[4-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pentoxy]phenyl]methanone has a molecular weight of 484.08 g/mol, XLogP of 4.83, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pentoxy]phenyl]methanone is sourced from PubChem (CID 24994624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).