N-(1,3-benzodioxol-5-ylmethyl)-4-(4-benzylpiperazin-1-yl)aniline

C25H27N3O2 — CID 19644583

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(4-benzylpiperazin-1-yl)aniline
SMILESc1ccc(CN2CCN(c3ccc(NCc4ccc5c(c4)OCO5)cc3)CC2)cc1
InChIInChI=1S/C25H27N3O2/c1-2-4-20(5-3-1)18-27-12-14-28(15-13-27)23-9-7-22(8-10-23)26-17-21-6-11-24-25(16-21)30-19-29-24/h1-11,16,26H,12-15,17-19H2
InChIKeySOBJDTSFLNMKFO-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.35
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-4-(4-benzylpiperazin-1-yl)aniline

N-(1,3-benzodioxol-5-ylmethyl)-4-(4-benzylpiperazin-1-yl)aniline (PubChem CID 19644583) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(4-benzylpiperazin-1-yl)aniline.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(4-benzylpiperazin-1-yl)aniline
PubChem CID19644583
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(4-benzylpiperazin-1-yl)aniline
SMILESc1ccc(CN2CCN(c3ccc(NCc4ccc5c(c4)OCO5)cc3)CC2)cc1
InChIInChI=1S/C25H27N3O2/c1-2-4-20(5-3-1)18-27-12-14-28(15-13-27)23-9-7-22(8-10-23)26-17-21-6-11-24-25(16-21)30-19-29-24/h1-11,16,26H,12-15,17-19H2
InChIKeySOBJDTSFLNMKFO-UHFFFAOYSA-N
XLogP4.35
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-morpholin-4-ylaniline
CID 755929
4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]aniline
CID 1017282
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)piperazine
CID 791218
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-pyrrolidin-1-ylaniline
CID 39447919
4-(4-benzylpiperazin-1-yl)-N-ethylaniline
CID 19911465
N-benzyl-4-(4-ethylpiperazin-1-yl)aniline
CID 112721983
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylanilino)acetamide
CID 108998857
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 111845557
N-benzyl-4-(4-propylpiperazin-1-yl)aniline
CID 112721259
N-benzyl-4-pyrrolidin-1-ylaniline
CID 918774
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide
CID 2260888
N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-yl)-2-oxoacetamide
CID 44902015

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(4-benzylpiperazin-1-yl)aniline?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(4-benzylpiperazin-1-yl)aniline (CID 19644583) is N-(1,3-benzodioxol-5-ylmethyl)-4-(4-benzylpiperazin-1-yl)aniline.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(4-benzylpiperazin-1-yl)aniline?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(4-benzylpiperazin-1-yl)aniline is c1ccc(CN2CCN(c3ccc(NCc4ccc5c(c4)OCO5)cc3)CC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(4-benzylpiperazin-1-yl)aniline?
The InChIKey is SOBJDTSFLNMKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-2-4-20(5-3-1)18-27-12-14-28(15-13-27)23-9-7-22(8-10-23)26-17-21-6-11-24-25(16-21)30-19-29-24/h1-11,16,26H,12-15,17-19H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(4-benzylpiperazin-1-yl)aniline?
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-benzylpiperazin-1-yl)aniline has a molecular weight of 401.51 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(4-benzylpiperazin-1-yl)aniline is sourced from PubChem (CID 19644583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).