[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone

C17H19N3O3 — CID 110691102

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
SMILESO=C(c1cc[nH]c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H19N3O3/c21-17(14-3-4-18-10-14)20-7-5-19(6-8-20)11-13-1-2-15-16(9-13)23-12-22-15/h1-4,9-10,18H,5-8,11-12H2
InChIKeySMOHICQSVRJIFA-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.70
Rot. Bonds3

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone (PubChem CID 110691102) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
PubChem CID110691102
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
SMILESO=C(c1cc[nH]c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H19N3O3/c21-17(14-3-4-18-10-14)20-7-5-19(6-8-20)11-13-1-2-15-16(9-13)23-12-22-15/h1-4,9-10,18H,5-8,11-12H2
InChIKeySMOHICQSVRJIFA-UHFFFAOYSA-N
XLogP1.70
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 3923254
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,2-oxazol-4-yl)methanone
CID 110854108
(6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
CID 110854155
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 2738509
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 1085603
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
CID 90483550
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,2-thiazol-5-yl)methanone
CID 110692139
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 110854152
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 31361933

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone (CID 110691102) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone is O=C(c1cc[nH]c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone?
The InChIKey is SMOHICQSVRJIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-17(14-3-4-18-10-14)20-7-5-19(6-8-20)11-13-1-2-15-16(9-13)23-12-22-15/h1-4,9-10,18H,5-8,11-12H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone has a molecular weight of 313.36 g/mol, XLogP of 1.70, 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-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 110691102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).