3-chloro-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C18H25ClN6O2 — CID 30938356

IUPAC3-chloro-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(-n2nnnc2CN2CCN(C(=O)C(C)(C)CCl)CC2)cc1
InChIInChI=1S/C18H25ClN6O2/c1-18(2,13-19)17(26)24-10-8-23(9-11-24)12-16-20-21-22-25(16)14-4-6-15(27-3)7-5-14/h4-7H,8-13H2,1-3H3
InChIKeyOKMOVDJKDRILDW-UHFFFAOYSA-N
MW392.89 g/mol
LogP1.58
Rot. Bonds6

About 3-chloro-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

3-chloro-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 30938356) has the molecular formula C18H25ClN6O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 3-chloro-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID30938356
Molecular FormulaC18H25ClN6O2
Molecular Weight392.89 g/mol
Exact Mass392.17
IUPAC Name3-chloro-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(-n2nnnc2CN2CCN(C(=O)C(C)(C)CCl)CC2)cc1
InChIInChI=1S/C18H25ClN6O2/c1-18(2,13-19)17(26)24-10-8-23(9-11-24)12-16-20-21-22-25(16)14-4-6-15(27-3)7-5-14/h4-7H,8-13H2,1-3H3
InChIKeyOKMOVDJKDRILDW-UHFFFAOYSA-N
XLogP1.58
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'tetrazole_A(1)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-cyclopentyl-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 30938339
(4-methoxyphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937802
(4-fluorophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938400
(4-bromophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938413
(Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 30936964
4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 29340252
N-(4-ethoxyphenyl)-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
CID 30858692
1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30858415
4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 29340627
[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 30936586
[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 30938424
ethyl 3-[[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate
CID 29340628

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 3-chloro-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 30938356) is 3-chloro-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-chloro-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-chloro-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is COc1ccc(-n2nnnc2CN2CCN(C(=O)C(C)(C)CCl)CC2)cc1.
What is the InChIKey of 3-chloro-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is OKMOVDJKDRILDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN6O2/c1-18(2,13-19)17(26)24-10-8-23(9-11-24)12-16-20-21-22-25(16)14-4-6-15(27-3)7-5-14/h4-7H,8-13H2,1-3H3.
What are the key properties of 3-chloro-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
3-chloro-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 392.89 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 30938356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).