(3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride

C19H20ClN3O4 — CID 119703471

IUPAC(3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.Nc1cccc(C(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C19H19N3O4.ClH/c20-15-3-1-2-13(10-15)18(23)21-6-8-22(9-7-21)19(24)14-4-5-16-17(11-14)26-12-25-16;/h1-5,10-11H,6-9,12,20H2;1H
InChIKeySBTFQHBCQXJTNZ-UHFFFAOYSA-N
MW389.84 g/mol
LogP2.02
Rot. Bonds2

About (3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride

(3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 119703471) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is (3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID119703471
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Name(3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.Nc1cccc(C(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C19H19N3O4.ClH/c20-15-3-1-2-13(10-15)18(23)21-6-8-22(9-7-21)19(24)14-4-5-16-17(11-14)26-12-25-16;/h1-5,10-11H,6-9,12,20H2;1H
InChIKeySBTFQHBCQXJTNZ-UHFFFAOYSA-N
XLogP2.02
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-aminobenzoyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 119944182
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone
CID 108548020
1,3-benzodioxol-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 36628594
1,3-benzodioxol-5-yl-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]methanone
CID 108537024
(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 19842351
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
(3-aminophenyl)-(azocan-1-yl)methanone;hydrochloride
CID 119676424
1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162634923
1-[4-(3-aminobenzoyl)piperazin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 119686678
2-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 22593990
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of (3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride (CID 119703471) is (3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for (3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride is Cl.Nc1cccc(C(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of (3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is SBTFQHBCQXJTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4.ClH/c20-15-3-1-2-13(10-15)18(23)21-6-8-22(9-7-21)19(24)14-4-5-16-17(11-14)26-12-25-16;/h1-5,10-11H,6-9,12,20H2;1H.
What are the key properties of (3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride?
(3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 389.84 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119703471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).