4-(1,3-benzodioxol-5-yl)-N-butan-2-ylpiperazine-1-carboxamide

C16H23N3O3 — CID 113104385

IUPAC4-(1,3-benzodioxol-5-yl)-N-butan-2-ylpiperazine-1-carboxamide
SMILESCCC(C)NC(=O)N1CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H23N3O3/c1-3-12(2)17-16(20)19-8-6-18(7-9-19)13-4-5-14-15(10-13)22-11-21-14/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,17,20)
InChIKeyFOOSXGRUILICBO-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.05
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yl)-N-butan-2-ylpiperazine-1-carboxamide

4-(1,3-benzodioxol-5-yl)-N-butan-2-ylpiperazine-1-carboxamide (PubChem CID 113104385) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-butan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-butan-2-ylpiperazine-1-carboxamide
PubChem CID113104385
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-butan-2-ylpiperazine-1-carboxamide
SMILESCCC(C)NC(=O)N1CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H23N3O3/c1-3-12(2)17-16(20)19-8-6-18(7-9-19)13-4-5-14-15(10-13)22-11-21-14/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,17,20)
InChIKeyFOOSXGRUILICBO-UHFFFAOYSA-N
XLogP2.05
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111704
N-butan-2-yl-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113104357
4-(3-acetamidophenyl)-N-butan-2-ylpiperazine-1-carboxamide
CID 113104364
4-(1,3-benzodioxol-5-yl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113108917
N-butan-2-yl-4-(3-cyanophenyl)piperazine-1-carboxamide
CID 113104404
methyl 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]benzoate
CID 113104367
N-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
CID 113103928
4-(1,3-benzodioxol-5-yl)-N-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 113111952
4-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
CID 113113297
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethylphenyl)piperazine-1-carboxamide
CID 113112062
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpiperazine-1-carboxamide
CID 110363934
4-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109221

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-butan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-butan-2-ylpiperazine-1-carboxamide (CID 113104385) is 4-(1,3-benzodioxol-5-yl)-N-butan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-butan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-butan-2-ylpiperazine-1-carboxamide is CCC(C)NC(=O)N1CCN(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-butan-2-ylpiperazine-1-carboxamide?
The InChIKey is FOOSXGRUILICBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-3-12(2)17-16(20)19-8-6-18(7-9-19)13-4-5-14-15(10-13)22-11-21-14/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,17,20).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-butan-2-ylpiperazine-1-carboxamide?
4-(1,3-benzodioxol-5-yl)-N-butan-2-ylpiperazine-1-carboxamide has a molecular weight of 305.38 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-butan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 113104385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).