(7-chloro-1,3-benzodioxol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone

C18H18ClN3O3 — CID 9226574

IUPAC(7-chloro-1,3-benzodioxol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)c2c(c1)OCO2)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C18H18ClN3O3/c19-15-9-14(10-16-17(15)25-12-24-16)18(23)22-7-5-21(6-8-22)11-13-1-3-20-4-2-13/h1-4,9-10H,5-8,11-12H2
InChIKeyZHDQQYRYZMJQQH-UHFFFAOYSA-N
MW359.81 g/mol
LogP2.42
Rot. Bonds3

About (7-chloro-1,3-benzodioxol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone

(7-chloro-1,3-benzodioxol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (PubChem CID 9226574) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is (7-chloro-1,3-benzodioxol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(7-chloro-1,3-benzodioxol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
PubChem CID9226574
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name(7-chloro-1,3-benzodioxol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)c2c(c1)OCO2)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C18H18ClN3O3/c19-15-9-14(10-16-17(15)25-12-24-16)18(23)22-7-5-21(6-8-22)11-13-1-3-20-4-2-13/h1-4,9-10H,5-8,11-12H2
InChIKeyZHDQQYRYZMJQQH-UHFFFAOYSA-N
XLogP2.42
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-benzylpiperazin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 9402325
(7-chloro-1,3-benzodioxol-5-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 24552581
(4-benzyl-1,4-diazepan-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 30898510
(7-chloro-1,3-benzodioxol-5-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 24620115
[4-(7-chloro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 46551498
azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 9401585
[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 90512943
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 39758995
(7-chloro-1,3-benzodioxol-5-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671947
(7-chloro-1,3-benzodioxol-5-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418393
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 86781778

Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (CID 9226574) is (7-chloro-1,3-benzodioxol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (7-chloro-1,3-benzodioxol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (7-chloro-1,3-benzodioxol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is O=C(c1cc(Cl)c2c(c1)OCO2)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of (7-chloro-1,3-benzodioxol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is ZHDQQYRYZMJQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c19-15-9-14(10-16-17(15)25-12-24-16)18(23)22-7-5-21(6-8-22)11-13-1-3-20-4-2-13/h1-4,9-10H,5-8,11-12H2.
What are the key properties of (7-chloro-1,3-benzodioxol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
(7-chloro-1,3-benzodioxol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 359.81 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,3-benzodioxol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 9226574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).