N-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide

C17H25N3O3 — CID 113103928

IUPACN-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C17H25N3O3/c1-2-3-6-18-17(21)20-9-7-19(8-10-20)14-4-5-15-16(13-14)23-12-11-22-15/h4-5,13H,2-3,6-12H2,1H3,(H,18,21)
InChIKeyKUHRBTOZEYYKBG-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.09
Rot. Bonds4

About N-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide

N-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide (PubChem CID 113103928) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is N-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
PubChem CID113103928
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC NameN-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C17H25N3O3/c1-2-3-6-18-17(21)20-9-7-19(8-10-20)14-4-5-15-16(13-14)23-12-11-22-15/h4-5,13H,2-3,6-12H2,1H3,(H,18,21)
InChIKeyKUHRBTOZEYYKBG-UHFFFAOYSA-N
XLogP2.09
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-enylpiperazine-1-carboxamide
CID 113103733
N-butyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 113103875
N-butyl-4-phenylpiperazine-1-carboxamide
CID 3547607
4-(3-aminophenyl)-N-butylpiperazine-1-carboxamide
CID 43461735
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpiperazine-1-carboxamide
CID 110363934
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethylphenyl)piperazine-1-carboxamide
CID 113112062
4-(1,3-benzodioxol-5-yl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113108917
N-butyl-4-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 113103898
4-(3,4-dimethoxyphenyl)-N-pentylpiperazine-1-carboxamide
CID 113110884
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113112475
4-(3-acetamidophenyl)-N-butylpiperazine-1-carboxamide
CID 113103906
3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-oxopropanoate
CID 2051756

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide?
The IUPAC name of N-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide (CID 113103928) is N-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide?
The canonical SMILES for N-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide is CCCCNC(=O)N1CCN(c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide?
The InChIKey is KUHRBTOZEYYKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-2-3-6-18-17(21)20-9-7-19(8-10-20)14-4-5-15-16(13-14)23-12-11-22-15/h4-5,13H,2-3,6-12H2,1H3,(H,18,21).
What are the key properties of N-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide?
N-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide has a molecular weight of 319.41 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide is sourced from PubChem (CID 113103928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).