4-(1,3-benzodioxol-5-ylmethyl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

C22H27N3O4 — CID 108989994

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCC(C)Oc1ccc(NC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C22H27N3O4/c1-16(2)29-19-6-4-18(5-7-19)23-22(26)25-11-9-24(10-12-25)14-17-3-8-20-21(13-17)28-15-27-20/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,23,26)
InChIKeyRBNAKYNERIDXBC-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.55
Rot. Bonds5

About 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

4-(1,3-benzodioxol-5-ylmethyl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (PubChem CID 108989994) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
PubChem CID108989994
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCC(C)Oc1ccc(NC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C22H27N3O4/c1-16(2)29-19-6-4-18(5-7-19)23-22(26)25-11-9-24(10-12-25)14-17-3-8-20-21(13-17)28-15-27-20/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,23,26)
InChIKeyRBNAKYNERIDXBC-UHFFFAOYSA-N
XLogP3.55
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 108866282
N-(1,3-benzodioxol-5-yl)-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113113934
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dihydroxyphenyl)piperazine-1-carboxamide
CID 108895611
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 1343320
4-(1,3-benzodioxol-5-ylmethyl)-N-[4-(difluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 1190097
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-N-(4-propan-2-ylphenyl)acetamide
CID 44902790
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 43818915
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide
CID 1079402
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide
CID 3570763
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-methyl-1,2-oxazol-5-yl)piperazine-1-carboxamide
CID 51107485
4-(1,3-benzodioxol-5-ylmethyl)-N-(1,2-oxazol-5-yl)piperazine-1-carboxamide
CID 108814212
4-(1,3-benzodioxol-5-ylmethyl)-N-(2-sulfanylphenyl)piperazine-1-carboxamide
CID 108886536

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (CID 108989994) is 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is CC(C)Oc1ccc(NC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The InChIKey is RBNAKYNERIDXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-16(2)29-19-6-4-18(5-7-19)23-22(26)25-11-9-24(10-12-25)14-17-3-8-20-21(13-17)28-15-27-20/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,23,26).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 108989994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).