[6-[4-(4-heptoxyphenyl)piperazin-1-yl]-3-pyridinyl]-phenylmethanone

C29H35N3O2 — CID 140981142

IUPAC[6-[4-(4-heptoxyphenyl)piperazin-1-yl]-3-pyridinyl]-phenylmethanone
SMILESCCCCCCCOc1ccc(N2CCN(c3ccc(C(=O)c4ccccc4)cn3)CC2)cc1
InChIInChI=1S/C29H35N3O2/c1-2-3-4-5-9-22-34-27-15-13-26(14-16-27)31-18-20-32(21-19-31)28-17-12-25(23-30-28)29(33)24-10-7-6-8-11-24/h6-8,10-17,23H,2-5,9,18-22H2,1H3
InChIKeyJWHAWRPJOIAUMO-UHFFFAOYSA-N
MW457.62 g/mol
LogP5.99
Rot. Bonds11

About [6-[4-(4-heptoxyphenyl)piperazin-1-yl]-3-pyridinyl]-phenylmethanone

[6-[4-(4-heptoxyphenyl)piperazin-1-yl]-3-pyridinyl]-phenylmethanone (PubChem CID 140981142) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is [6-[4-(4-heptoxyphenyl)piperazin-1-yl]-3-pyridinyl]-phenylmethanone.

Molecular Properties

Compound Name[6-[4-(4-heptoxyphenyl)piperazin-1-yl]-3-pyridinyl]-phenylmethanone
PubChem CID140981142
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Name[6-[4-(4-heptoxyphenyl)piperazin-1-yl]-3-pyridinyl]-phenylmethanone
SMILESCCCCCCCOc1ccc(N2CCN(c3ccc(C(=O)c4ccccc4)cn3)CC2)cc1
InChIInChI=1S/C29H35N3O2/c1-2-3-4-5-9-22-34-27-15-13-26(14-16-27)31-18-20-32(21-19-31)28-17-12-25(23-30-28)29(33)24-10-7-6-8-11-24/h6-8,10-17,23H,2-5,9,18-22H2,1H3
InChIKeyJWHAWRPJOIAUMO-UHFFFAOYSA-N
XLogP5.99
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
CID 11058060
benzotriazol-1-yl-[6-[4-(4-octoxyphenyl)piperazin-1-yl]-3-pyridinyl]methanone
CID 57003578
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
[2-(4-dodecoxyphenyl)-4,4-dimethyl-3H-pyrazol-5-yl]-phenylmethanone
CID 20648056
[6-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]-3-pyridinyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone
CID 21182411
6-(4-phenylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 23432931
1-[4-[4-(3-hexoxyphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729325
4-pentoxy-N-(4-phenylpiperazine-1-carbothioyl)benzamide
CID 17175938
ethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55579197
[4-(aziridin-1-yl)phenyl]-phenylmethanone
CID 102156745
[4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone
CID 57009230
[4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone
CID 118461102

Frequently Asked Questions

What is the IUPAC name of [6-[4-(4-heptoxyphenyl)piperazin-1-yl]-3-pyridinyl]-phenylmethanone?
The IUPAC name of [6-[4-(4-heptoxyphenyl)piperazin-1-yl]-3-pyridinyl]-phenylmethanone (CID 140981142) is [6-[4-(4-heptoxyphenyl)piperazin-1-yl]-3-pyridinyl]-phenylmethanone.
What is the SMILES notation for [6-[4-(4-heptoxyphenyl)piperazin-1-yl]-3-pyridinyl]-phenylmethanone?
The canonical SMILES for [6-[4-(4-heptoxyphenyl)piperazin-1-yl]-3-pyridinyl]-phenylmethanone is CCCCCCCOc1ccc(N2CCN(c3ccc(C(=O)c4ccccc4)cn3)CC2)cc1.
What is the InChIKey of [6-[4-(4-heptoxyphenyl)piperazin-1-yl]-3-pyridinyl]-phenylmethanone?
The InChIKey is JWHAWRPJOIAUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-2-3-4-5-9-22-34-27-15-13-26(14-16-27)31-18-20-32(21-19-31)28-17-12-25(23-30-28)29(33)24-10-7-6-8-11-24/h6-8,10-17,23H,2-5,9,18-22H2,1H3.
What are the key properties of [6-[4-(4-heptoxyphenyl)piperazin-1-yl]-3-pyridinyl]-phenylmethanone?
[6-[4-(4-heptoxyphenyl)piperazin-1-yl]-3-pyridinyl]-phenylmethanone has a molecular weight of 457.62 g/mol, XLogP of 5.99, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(4-heptoxyphenyl)piperazin-1-yl]-3-pyridinyl]-phenylmethanone is sourced from PubChem (CID 140981142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).