1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one

C18H25ClN6O — CID 120820212

IUPAC1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one
SMILESCCC(C(=O)N1CCC(N)C(C)(C)C1)n1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H25ClN6O/c1-4-14(17(26)24-10-9-15(20)18(2,3)11-24)25-22-16(21-23-25)12-5-7-13(19)8-6-12/h5-8,14-15H,4,9-11,20H2,1-3H3
InChIKeyYAEQRZDWLKGKKQ-UHFFFAOYSA-N
MW376.89 g/mol
LogP2.53
Rot. Bonds4

About 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one (PubChem CID 120820212) has the molecular formula C18H25ClN6O and a molecular weight of 376.89 g/mol. Its IUPAC name is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one
PubChem CID120820212
Molecular FormulaC18H25ClN6O
Molecular Weight376.89 g/mol
Exact Mass376.18
IUPAC Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one
SMILESCCC(C(=O)N1CCC(N)C(C)(C)C1)n1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H25ClN6O/c1-4-14(17(26)24-10-9-15(20)18(2,3)11-24)25-22-16(21-23-25)12-5-7-13(19)8-6-12/h5-8,14-15H,4,9-11,20H2,1-3H3
InChIKeyYAEQRZDWLKGKKQ-UHFFFAOYSA-N
XLogP2.53
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.89
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone
CID 120818609
2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]butan-1-one
CID 56512012
2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-(2-methylpiperidin-1-yl)butan-1-one
CID 112809604
4-[[4-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoyl]piperazin-1-yl]methyl]benzamide
CID 112827487
(2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one
CID 100662526
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate
CID 55441302
2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]butan-1-one
CID 112800579
(2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
CID 25382902
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N,N-dipropylbutanamide
CID 134022286
1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)pentan-1-one
CID 142781615
(4-carbamoylphenyl)methyl (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate
CID 26971559
(4-amino-3,3-dimethylpiperidin-1-yl)-[5-(4-chlorophenyl)-3-pyridinyl]methanone
CID 120818883

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one?
The IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one (CID 120820212) is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one.
What is the SMILES notation for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one?
The canonical SMILES for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one is CCC(C(=O)N1CCC(N)C(C)(C)C1)n1nnc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one?
The InChIKey is YAEQRZDWLKGKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN6O/c1-4-14(17(26)24-10-9-15(20)18(2,3)11-24)25-22-16(21-23-25)12-5-7-13(19)8-6-12/h5-8,14-15H,4,9-11,20H2,1-3H3.
What are the key properties of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one?
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one has a molecular weight of 376.89 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one is sourced from PubChem (CID 120820212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).