[4-[3-(4-benzoylpiperazin-1-yl)-2-hexoxypropyl]piperazin-1-yl]-phenylmethanone

C31H44N4O3 — CID 101339170

IUPAC[4-[3-(4-benzoylpiperazin-1-yl)-2-hexoxypropyl]piperazin-1-yl]-phenylmethanone
SMILESCCCCCCOC(CN1CCN(C(=O)c2ccccc2)CC1)CN1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C31H44N4O3/c1-2-3-4-11-24-38-29(25-32-16-20-34(21-17-32)30(36)27-12-7-5-8-13-27)26-33-18-22-35(23-19-33)31(37)28-14-9-6-10-15-28/h5-10,12-15,29H,2-4,11,16-26H2,1H3
InChIKeyVDFILFNQEGDTIT-UHFFFAOYSA-N
MW520.72 g/mol
LogP3.87
Rot. Bonds12

About [4-[3-(4-benzoylpiperazin-1-yl)-2-hexoxypropyl]piperazin-1-yl]-phenylmethanone

[4-[3-(4-benzoylpiperazin-1-yl)-2-hexoxypropyl]piperazin-1-yl]-phenylmethanone (PubChem CID 101339170) has the molecular formula C31H44N4O3 and a molecular weight of 520.72 g/mol. Its IUPAC name is [4-[3-(4-benzoylpiperazin-1-yl)-2-hexoxypropyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-(4-benzoylpiperazin-1-yl)-2-hexoxypropyl]piperazin-1-yl]-phenylmethanone
PubChem CID101339170
Molecular FormulaC31H44N4O3
Molecular Weight520.72 g/mol
Exact Mass520.34
IUPAC Name[4-[3-(4-benzoylpiperazin-1-yl)-2-hexoxypropyl]piperazin-1-yl]-phenylmethanone
SMILESCCCCCCOC(CN1CCN(C(=O)c2ccccc2)CC1)CN1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C31H44N4O3/c1-2-3-4-11-24-38-29(25-32-16-20-34(21-17-32)30(36)27-12-7-5-8-13-27)26-33-18-22-35(23-19-33)31(37)28-14-9-6-10-15-28/h5-10,12-15,29H,2-4,11,16-26H2,1H3
InChIKeyVDFILFNQEGDTIT-UHFFFAOYSA-N
XLogP3.87
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.72
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[3-(4-benzoylpiperazin-1-yl)-2-hexoxypropyl]piperazin-1-yl]-phenylmethanone with MolForge

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Related Compounds

nonyl 1-benzoylpiperidine-4-carboxylate
CID 91738796
(4-hexylpiperazin-1-yl)-(4-hydroxyphenyl)methanone
CID 10779884
2-(4-benzoylpiperazin-1-yl)-N-pentylacetamide
CID 8597427
(4-benzylpiperazin-1-yl)-(3-bromo-4-hexoxyphenyl)methanone
CID 17174712
N-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-4-butoxybenzamide
CID 46653980
(4-hex-2-ynylpiperazin-1-yl)-phenylmethanone
CID 4270706
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
2-(4-benzoylpiperazin-1-yl)-N-pentan-3-ylacetamide
CID 18082973
1-[4-(4-fluorobenzoyl)piperazin-1-yl]nonan-1-one
CID 78848555
3-(4-propylpiperazine-1-carbonyl)benzoic acid
CID 43452662
[4-(2-pentoxybenzoyl)piperazin-1-yl]-(2-pentoxyphenyl)methanone
CID 4947734
[4-(3-ethyl-4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 110802032

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-benzoylpiperazin-1-yl)-2-hexoxypropyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[3-(4-benzoylpiperazin-1-yl)-2-hexoxypropyl]piperazin-1-yl]-phenylmethanone (CID 101339170) is [4-[3-(4-benzoylpiperazin-1-yl)-2-hexoxypropyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[3-(4-benzoylpiperazin-1-yl)-2-hexoxypropyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[3-(4-benzoylpiperazin-1-yl)-2-hexoxypropyl]piperazin-1-yl]-phenylmethanone is CCCCCCOC(CN1CCN(C(=O)c2ccccc2)CC1)CN1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of [4-[3-(4-benzoylpiperazin-1-yl)-2-hexoxypropyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is VDFILFNQEGDTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O3/c1-2-3-4-11-24-38-29(25-32-16-20-34(21-17-32)30(36)27-12-7-5-8-13-27)26-33-18-22-35(23-19-33)31(37)28-14-9-6-10-15-28/h5-10,12-15,29H,2-4,11,16-26H2,1H3.
What are the key properties of [4-[3-(4-benzoylpiperazin-1-yl)-2-hexoxypropyl]piperazin-1-yl]-phenylmethanone?
[4-[3-(4-benzoylpiperazin-1-yl)-2-hexoxypropyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 520.72 g/mol, XLogP of 3.87, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-benzoylpiperazin-1-yl)-2-hexoxypropyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 101339170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).