1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]cyclopentane-1-carboxamide

C29H39N3O3 — CID 55679606

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]cyclopentane-1-carboxamide
SMILESCc1cccc(N2CCN(CCCCNC(=O)C3(c4ccc5c(c4)OCCO5)CCCC3)CC2)c1
InChIInChI=1S/C29H39N3O3/c1-23-7-6-8-25(21-23)32-17-15-31(16-18-32)14-5-4-13-30-28(33)29(11-2-3-12-29)24-9-10-26-27(22-24)35-20-19-34-26/h6-10,21-22H,2-5,11-20H2,1H3,(H,30,33)
InChIKeyGETMQVISYJITMK-UHFFFAOYSA-N
MW477.65 g/mol
LogP4.30
Rot. Bonds8

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]cyclopentane-1-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]cyclopentane-1-carboxamide (PubChem CID 55679606) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]cyclopentane-1-carboxamide
PubChem CID55679606
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]cyclopentane-1-carboxamide
SMILESCc1cccc(N2CCN(CCCCNC(=O)C3(c4ccc5c(c4)OCCO5)CCCC3)CC2)c1
InChIInChI=1S/C29H39N3O3/c1-23-7-6-8-25(21-23)32-17-15-31(16-18-32)14-5-4-13-30-28(33)29(11-2-3-12-29)24-9-10-26-27(22-24)35-20-19-34-26/h6-10,21-22H,2-5,11-20H2,1H3,(H,30,33)
InChIKeyGETMQVISYJITMK-UHFFFAOYSA-N
XLogP4.30
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 54.30
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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]cyclopentane-1-carboxamide
CID 46483063
1-(3-methylphenyl)-N-(3-piperazin-1-ylpropyl)cyclohexane-1-carboxamide;hydrochloride
CID 119393940
(1S)-2,2-dichloro-1-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclopropane-1-carboxamide
CID 38440773
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(dimethylamino)propyl]cyclopropane-1-carboxamide
CID 113198628
2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 39306024
1-phenyl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexane-1-carboxamide
CID 70554669
2,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 86981700
3,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]adamantane-1-carboxamide
CID 112821786
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclobutanecarboxamide
CID 38440971
2-methoxy-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 55662172
4-[4-(3-methylphenyl)piperazin-1-yl]-N-propan-2-ylbutan-1-amine
CID 60851356
2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 75532336

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]cyclopentane-1-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]cyclopentane-1-carboxamide (CID 55679606) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]cyclopentane-1-carboxamide is Cc1cccc(N2CCN(CCCCNC(=O)C3(c4ccc5c(c4)OCCO5)CCCC3)CC2)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]cyclopentane-1-carboxamide?
The InChIKey is GETMQVISYJITMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-23-7-6-8-25(21-23)32-17-15-31(16-18-32)14-5-4-13-30-28(33)29(11-2-3-12-29)24-9-10-26-27(22-24)35-20-19-34-26/h6-10,21-22H,2-5,11-20H2,1H3,(H,30,33).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]cyclopentane-1-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]cyclopentane-1-carboxamide has a molecular weight of 477.65 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 55679606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).