2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide

C27H36N4O3 — CID 17402759

IUPAC2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
SMILESCCN1CCN(c2ccc(NC(=O)CN3CCCC3c3ccc4c(c3)OCCCO4)cc2)CC1
InChIInChI=1S/C27H36N4O3/c1-2-29-13-15-30(16-14-29)23-9-7-22(8-10-23)28-27(32)20-31-12-3-5-24(31)21-6-11-25-26(19-21)34-18-4-17-33-25/h6-11,19,24H,2-5,12-18,20H2,1H3,(H,28,32)
InChIKeyYSWCXFNUDOYGJS-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.77
Rot. Bonds6

About 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide

2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide (PubChem CID 17402759) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
PubChem CID17402759
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
SMILESCCN1CCN(c2ccc(NC(=O)CN3CCCC3c3ccc4c(c3)OCCCO4)cc2)CC1
InChIInChI=1S/C27H36N4O3/c1-2-29-13-15-30(16-14-29)23-9-7-22(8-10-23)28-27(32)20-31-12-3-5-24(31)21-6-11-25-26(19-21)34-18-4-17-33-25/h6-11,19,24H,2-5,12-18,20H2,1H3,(H,28,32)
InChIKeyYSWCXFNUDOYGJS-UHFFFAOYSA-N
XLogP3.77
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8726657
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 55355597
N-(4-chlorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434741
N-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434739
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9403547
4-[[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetyl]amino]benzamide
CID 42888088
N-(3,5-difluorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 25499012
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 51172227
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 17436920
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9444879
N-(3-chloro-4-methoxyphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434649
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 8007500

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide (CID 17402759) is 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide is CCN1CCN(c2ccc(NC(=O)CN3CCCC3c3ccc4c(c3)OCCCO4)cc2)CC1.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is YSWCXFNUDOYGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-2-29-13-15-30(16-14-29)23-9-7-22(8-10-23)28-27(32)20-31-12-3-5-24(31)21-6-11-25-26(19-21)34-18-4-17-33-25/h6-11,19,24H,2-5,12-18,20H2,1H3,(H,28,32).
What are the key properties of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide?
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 464.61 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 17402759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).