4-(1,3-benzodioxol-5-ylmethyl)-N-[3-(4-tert-butylphenoxy)propyl]piperazine-1-carboxamide

C26H35N3O4 — CID 108882957

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-[3-(4-tert-butylphenoxy)propyl]piperazine-1-carboxamide
SMILESCC(C)(C)c1ccc(OCCCNC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C26H35N3O4/c1-26(2,3)21-6-8-22(9-7-21)31-16-4-11-27-25(30)29-14-12-28(13-15-29)18-20-5-10-23-24(17-20)33-19-32-23/h5-10,17H,4,11-16,18-19H2,1-3H3,(H,27,30)
InChIKeyIIOXNEPFTMPOOY-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.01
Rot. Bonds7

About 4-(1,3-benzodioxol-5-ylmethyl)-N-[3-(4-tert-butylphenoxy)propyl]piperazine-1-carboxamide

4-(1,3-benzodioxol-5-ylmethyl)-N-[3-(4-tert-butylphenoxy)propyl]piperazine-1-carboxamide (PubChem CID 108882957) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-[3-(4-tert-butylphenoxy)propyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-[3-(4-tert-butylphenoxy)propyl]piperazine-1-carboxamide
PubChem CID108882957
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-[3-(4-tert-butylphenoxy)propyl]piperazine-1-carboxamide
SMILESCC(C)(C)c1ccc(OCCCNC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C26H35N3O4/c1-26(2,3)21-6-8-22(9-7-21)31-16-4-11-27-25(30)29-14-12-28(13-15-29)18-20-5-10-23-24(17-20)33-19-32-23/h5-10,17H,4,11-16,18-19H2,1-3H3,(H,27,30)
InChIKeyIIOXNEPFTMPOOY-UHFFFAOYSA-N
XLogP4.01
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 94493911
N-[3-(4-tert-butylphenoxy)propyl]pyrrolidine-1-carboxamide
CID 108882798
N-[2-(4-tert-butylphenoxy)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 24548378
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 3192010
4-benzyl-N-(3-phenoxypropyl)piperazine-1-carboxamide
CID 108883110
4-(1,3-benzodioxol-5-ylmethyl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 108989994
4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboxamide
CID 51084994
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)acetamide
CID 721824
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
4-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide
CID 31373868
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-hydroxypentyl)-2-oxoacetamide
CID 108525881
4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-3-ylmethyl)piperazine-1-carboxamide
CID 119065330

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-[3-(4-tert-butylphenoxy)propyl]piperazine-1-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-[3-(4-tert-butylphenoxy)propyl]piperazine-1-carboxamide (CID 108882957) is 4-(1,3-benzodioxol-5-ylmethyl)-N-[3-(4-tert-butylphenoxy)propyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-[3-(4-tert-butylphenoxy)propyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-[3-(4-tert-butylphenoxy)propyl]piperazine-1-carboxamide is CC(C)(C)c1ccc(OCCCNC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-[3-(4-tert-butylphenoxy)propyl]piperazine-1-carboxamide?
The InChIKey is IIOXNEPFTMPOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-26(2,3)21-6-8-22(9-7-21)31-16-4-11-27-25(30)29-14-12-28(13-15-29)18-20-5-10-23-24(17-20)33-19-32-23/h5-10,17H,4,11-16,18-19H2,1-3H3,(H,27,30).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-[3-(4-tert-butylphenoxy)propyl]piperazine-1-carboxamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-[3-(4-tert-butylphenoxy)propyl]piperazine-1-carboxamide has a molecular weight of 453.58 g/mol, XLogP of 4.01, 7 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-[3-(4-tert-butylphenoxy)propyl]piperazine-1-carboxamide is sourced from PubChem (CID 108882957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).