2-[4-[5-[4-(4-chlorobenzoyl)-3-methylphenoxy]pentyl]piperazin-1-yl]-N-propan-2-ylacetamide

C28H38ClN3O3 — CID 69171206

IUPAC2-[4-[5-[4-(4-chlorobenzoyl)-3-methylphenoxy]pentyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCc1cc(OCCCCCN2CCN(CC(=O)NC(C)C)CC2)ccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H38ClN3O3/c1-21(2)30-27(33)20-32-16-14-31(15-17-32)13-5-4-6-18-35-25-11-12-26(22(3)19-25)28(34)23-7-9-24(29)10-8-23/h7-12,19,21H,4-6,13-18,20H2,1-3H3,(H,30,33)
InChIKeyABEGBJHRRRINFM-UHFFFAOYSA-N
MW500.08 g/mol
LogP4.57
Rot. Bonds12

About 2-[4-[5-[4-(4-chlorobenzoyl)-3-methylphenoxy]pentyl]piperazin-1-yl]-N-propan-2-ylacetamide

2-[4-[5-[4-(4-chlorobenzoyl)-3-methylphenoxy]pentyl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 69171206) has the molecular formula C28H38ClN3O3 and a molecular weight of 500.08 g/mol. Its IUPAC name is 2-[4-[5-[4-(4-chlorobenzoyl)-3-methylphenoxy]pentyl]piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[5-[4-(4-chlorobenzoyl)-3-methylphenoxy]pentyl]piperazin-1-yl]-N-propan-2-ylacetamide
PubChem CID69171206
Molecular FormulaC28H38ClN3O3
Molecular Weight500.08 g/mol
Exact Mass499.26
IUPAC Name2-[4-[5-[4-(4-chlorobenzoyl)-3-methylphenoxy]pentyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCc1cc(OCCCCCN2CCN(CC(=O)NC(C)C)CC2)ccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H38ClN3O3/c1-21(2)30-27(33)20-32-16-14-31(15-17-32)13-5-4-6-18-35-25-11-12-26(22(3)19-25)28(34)23-7-9-24(29)10-8-23/h7-12,19,21H,4-6,13-18,20H2,1-3H3,(H,30,33)
InChIKeyABEGBJHRRRINFM-UHFFFAOYSA-N
XLogP4.57
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.08
LogP ≤ 54.57
H-Bond Donors ≤ 51
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-[1-(4-chlorophenyl)indol-5-yl]oxypentyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 25005599
2-[[2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]acetyl]amino]-N-propan-2-ylacetamide
CID 8907064
2-[4-[5-[4-(4-chlorobenzoyl)phenoxy]pentyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 24995255
N-[2-(3-chlorophenoxy)ethyl]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetamide
CID 87013909
2-[4-[5-[(3-phenyl-1-benzofuran-6-yl)oxy]pentyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 25064629
2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 25065250
N-propan-2-yl-2-[4-[5-[(3-thiophen-2-yl-1-benzofuran-6-yl)oxy]pentyl]piperazin-1-yl]acetamide
CID 25064207
(4-chlorophenyl)-[4-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pentoxy]phenyl]methanone
CID 24994624
2-[4-[5-[[3-(4-cyanophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 25064630
2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-ethylacetamide
CID 30988005
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 2-[4-[5-[4-(4-chlorobenzoyl)-3-methylphenoxy]pentyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[5-[4-(4-chlorobenzoyl)-3-methylphenoxy]pentyl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 69171206) is 2-[4-[5-[4-(4-chlorobenzoyl)-3-methylphenoxy]pentyl]piperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[5-[4-(4-chlorobenzoyl)-3-methylphenoxy]pentyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[5-[4-(4-chlorobenzoyl)-3-methylphenoxy]pentyl]piperazin-1-yl]-N-propan-2-ylacetamide is Cc1cc(OCCCCCN2CCN(CC(=O)NC(C)C)CC2)ccc1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[5-[4-(4-chlorobenzoyl)-3-methylphenoxy]pentyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is ABEGBJHRRRINFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN3O3/c1-21(2)30-27(33)20-32-16-14-31(15-17-32)13-5-4-6-18-35-25-11-12-26(22(3)19-25)28(34)23-7-9-24(29)10-8-23/h7-12,19,21H,4-6,13-18,20H2,1-3H3,(H,30,33).
What are the key properties of 2-[4-[5-[4-(4-chlorobenzoyl)-3-methylphenoxy]pentyl]piperazin-1-yl]-N-propan-2-ylacetamide?
2-[4-[5-[4-(4-chlorobenzoyl)-3-methylphenoxy]pentyl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 500.08 g/mol, XLogP of 4.57, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-(4-chlorobenzoyl)-3-methylphenoxy]pentyl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 69171206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).