(6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone

C18H20N4O3 — CID 110854155

IUPAC(6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
SMILESNc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cn1
InChIInChI=1S/C18H20N4O3/c19-17-4-2-14(10-20-17)18(23)22-7-5-21(6-8-22)11-13-1-3-15-16(9-13)25-12-24-15/h1-4,9-10H,5-8,11-12H2,(H2,19,20)
InChIKeyXGUJCMFATAAXGJ-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.35
Rot. Bonds3

About (6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone

(6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone (PubChem CID 110854155) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is (6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
PubChem CID110854155
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name(6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
SMILESNc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cn1
InChIInChI=1S/C18H20N4O3/c19-17-4-2-14(10-20-17)18(23)22-7-5-21(6-8-22)11-13-1-3-15-16(9-13)25-12-24-15/h1-4,9-10H,5-8,11-12H2,(H2,19,20)
InChIKeyXGUJCMFATAAXGJ-UHFFFAOYSA-N
XLogP1.35
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,2-oxazol-4-yl)methanone
CID 110854108
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(3,4-dimethylphenyl)sulfonyl-3-pyridinyl]methanone
CID 27372650
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110691102
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 3923254
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]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 110854116
[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]-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methanone
CID 19293180
[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]-(3-hydroxy-4-pyridinyl)methanone
CID 110854152

Frequently Asked Questions

What is the IUPAC name of (6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone (CID 110854155) is (6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone is Nc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cn1.
What is the InChIKey of (6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is XGUJCMFATAAXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c19-17-4-2-14(10-20-17)18(23)22-7-5-21(6-8-22)11-13-1-3-15-16(9-13)25-12-24-15/h1-4,9-10H,5-8,11-12H2,(H2,19,20).
What are the key properties of (6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone?
(6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 340.38 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 110854155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).