[4-[4-(1,3-benzodioxol-5-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone

C25H25N3O3 — CID 1017311

IUPAC[4-[4-(1,3-benzodioxol-5-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2ccc(NCc3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C25H25N3O3/c29-25(20-4-2-1-3-5-20)28-14-12-27(13-15-28)22-9-7-21(8-10-22)26-17-19-6-11-23-24(16-19)31-18-30-23/h1-11,16,26H,12-15,17-18H2
InChIKeyFTMWZVAKZUMZAU-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.99
Rot. Bonds5

About [4-[4-(1,3-benzodioxol-5-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone

[4-[4-(1,3-benzodioxol-5-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone (PubChem CID 1017311) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is [4-[4-(1,3-benzodioxol-5-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-(1,3-benzodioxol-5-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone
PubChem CID1017311
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name[4-[4-(1,3-benzodioxol-5-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2ccc(NCc3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C25H25N3O3/c29-25(20-4-2-1-3-5-20)28-14-12-27(13-15-28)22-9-7-21(8-10-22)26-17-19-6-11-23-24(16-19)31-18-30-23/h1-11,16,26H,12-15,17-18H2
InChIKeyFTMWZVAKZUMZAU-UHFFFAOYSA-N
XLogP3.99
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.99
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

1-(4-(4-(Benzo[d][1,3]dioxole-5-carbonyl)piperazin-1-yl)phenyl)ethanone
CID 1245700
N-Phenylethylcrinasiadine
CID 71452576
Piperazine, 1-benzoyl-4-piperonyl-
CID 201764
N-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 321423
1,2-Dihydro-2-(3,4-(methylenedioxy)-phenyl)-4(3H)-quinazolinone
CID 650393
3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carboxylic acid benzyl ester
CID 11212836
N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]methyl]benzamide
CID 11690271
1,3-benzodioxol-5-yl(2,3-dihydro-1H-indol-1-yl)methanone
CID 669591
N-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 844944
Benzo[1,3]dioxol-5-yl-[4-(4-fluoro-phenyl)-piperazin-1-yl]-methanone
CID 647876
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide
CID 18574682
N-(2-(benzo[d][1,3]dioxol-5-yl)-2-(4-(4-methoxyphenyl)piperazin-1-yl)ethyl)cyclohexanecarboxamide
CID 22583924

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,3-benzodioxol-5-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[4-(1,3-benzodioxol-5-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone (CID 1017311) is [4-[4-(1,3-benzodioxol-5-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[4-(1,3-benzodioxol-5-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[4-(1,3-benzodioxol-5-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(c2ccc(NCc3ccc4c(c3)OCO4)cc2)CC1.
What is the InChIKey of [4-[4-(1,3-benzodioxol-5-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is FTMWZVAKZUMZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c29-25(20-4-2-1-3-5-20)28-14-12-27(13-15-28)22-9-7-21(8-10-22)26-17-19-6-11-23-24(16-19)31-18-30-23/h1-11,16,26H,12-15,17-18H2.
What are the key properties of [4-[4-(1,3-benzodioxol-5-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone?
[4-[4-(1,3-benzodioxol-5-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 415.49 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,3-benzodioxol-5-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 1017311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).