1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]cyclopentane-1-carboxamide

C27H35N3O3 — CID 46483063

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]cyclopentane-1-carboxamide
SMILESO=C(NCCCN1CCN(c2ccccc2)CC1)C1(c2ccc3c(c2)OCCO3)CCCC1
InChIInChI=1S/C27H35N3O3/c31-26(27(11-4-5-12-27)22-9-10-24-25(21-22)33-20-19-32-24)28-13-6-14-29-15-17-30(18-16-29)23-7-2-1-3-8-23/h1-3,7-10,21H,4-6,11-20H2,(H,28,31)
InChIKeyRGRCGMHRBAKCQY-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.60
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]cyclopentane-1-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]cyclopentane-1-carboxamide (PubChem CID 46483063) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]cyclopentane-1-carboxamide
PubChem CID46483063
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]cyclopentane-1-carboxamide
SMILESO=C(NCCCN1CCN(c2ccccc2)CC1)C1(c2ccc3c(c2)OCCO3)CCCC1
InChIInChI=1S/C27H35N3O3/c31-26(27(11-4-5-12-27)22-9-10-24-25(21-22)33-20-19-32-24)28-13-6-14-29-15-17-30(18-16-29)23-7-2-1-3-8-23/h1-3,7-10,21H,4-6,11-20H2,(H,28,31)
InChIKeyRGRCGMHRBAKCQY-UHFFFAOYSA-N
XLogP3.60
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.60
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-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]cyclopentane-1-carboxamide
CID 55679606
1-phenyl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexane-1-carboxamide
CID 70554669
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-(4-phenylpiperazin-1-yl)methanone
CID 113198662
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 39630812
N-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42389145
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-morpholin-4-ylphenyl)cyclopentane-1-carboxamide
CID 25332750
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide
CID 46431875
1-phenyl-N-(3-piperazin-1-ylpropyl)cyclopentane-1-carboxamide
CID 119393727
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(dimethylamino)propyl]cyclopropane-1-carboxamide
CID 113198628
4-(3-fluorophenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxane-4-carboxamide
CID 86901785
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-phenylpyrazol-3-yl)cyclopentane-1-carboxamide
CID 55547687
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-morpholin-4-ylpropyl)cyclopentane-1-carboxamide
CID 56684429

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]cyclopentane-1-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]cyclopentane-1-carboxamide (CID 46483063) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]cyclopentane-1-carboxamide is O=C(NCCCN1CCN(c2ccccc2)CC1)C1(c2ccc3c(c2)OCCO3)CCCC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]cyclopentane-1-carboxamide?
The InChIKey is RGRCGMHRBAKCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c31-26(27(11-4-5-12-27)22-9-10-24-25(21-22)33-20-19-32-24)28-13-6-14-29-15-17-30(18-16-29)23-7-2-1-3-8-23/h1-3,7-10,21H,4-6,11-20H2,(H,28,31).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]cyclopentane-1-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]cyclopentane-1-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 3.60, 7 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-[3-(4-phenylpiperazin-1-yl)propyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 46483063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).