N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-4-formylpiperazine-1-carboxamide

C17H21N3O4 — CID 113215936

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-4-formylpiperazine-1-carboxamide
SMILESO=CN1CCN(C(=O)NC2(c3ccc4c(c3)OCCO4)CC2)CC1
InChIInChI=1S/C17H21N3O4/c21-12-19-5-7-20(8-6-19)16(22)18-17(3-4-17)13-1-2-14-15(11-13)24-10-9-23-14/h1-2,11-12H,3-10H2,(H,18,22)
InChIKeyYLFZRYPBUZOTQB-UHFFFAOYSA-N
MW331.37 g/mol
LogP0.93
Rot. Bonds3

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-4-formylpiperazine-1-carboxamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-4-formylpiperazine-1-carboxamide (PubChem CID 113215936) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-4-formylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-4-formylpiperazine-1-carboxamide
PubChem CID113215936
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-4-formylpiperazine-1-carboxamide
SMILESO=CN1CCN(C(=O)NC2(c3ccc4c(c3)OCCO4)CC2)CC1
InChIInChI=1S/C17H21N3O4/c21-12-19-5-7-20(8-6-19)16(22)18-17(3-4-17)13-1-2-14-15(11-13)24-10-9-23-14/h1-2,11-12H,3-10H2,(H,18,22)
InChIKeyYLFZRYPBUZOTQB-UHFFFAOYSA-N
XLogP0.93
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]benzamide
CID 113091248
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetamide
CID 146106549
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]propanamide
CID 113091236
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]pentanamide
CID 113091240
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-2,2-diphenylacetamide
CID 113091265
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetyl]piperazine-1-carbaldehyde
CID 108996028
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(4-pyrrolidin-1-ylphenyl)urea
CID 113216057
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(4-fluorophenyl)urea
CID 113216021
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(2-morpholin-4-ylethyl)urea
CID 113215932
4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylcyclobutyl)piperazine-1-carboxamide
CID 113216949
3-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]benzamide
CID 113091256
4-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230844

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-4-formylpiperazine-1-carboxamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-4-formylpiperazine-1-carboxamide (CID 113215936) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-4-formylpiperazine-1-carboxamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-4-formylpiperazine-1-carboxamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-4-formylpiperazine-1-carboxamide is O=CN1CCN(C(=O)NC2(c3ccc4c(c3)OCCO4)CC2)CC1.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-4-formylpiperazine-1-carboxamide?
The InChIKey is YLFZRYPBUZOTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c21-12-19-5-7-20(8-6-19)16(22)18-17(3-4-17)13-1-2-14-15(11-13)24-10-9-23-14/h1-2,11-12H,3-10H2,(H,18,22).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-4-formylpiperazine-1-carboxamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-4-formylpiperazine-1-carboxamide has a molecular weight of 331.37 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-4-formylpiperazine-1-carboxamide is sourced from PubChem (CID 113215936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).