2H-benzotriazol-4-yl-[4-(4-chlorophenoxy)piperidin-1-yl]methanone

C18H17ClN4O2 — CID 53234701

IUPAC2H-benzotriazol-4-yl-[4-(4-chlorophenoxy)piperidin-1-yl]methanone
SMILESO=C(c1cccc2n[nH]nc12)N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H17ClN4O2/c19-12-4-6-13(7-5-12)25-14-8-10-23(11-9-14)18(24)15-2-1-3-16-17(15)21-22-20-16/h1-7,14H,8-11H2,(H,20,21,22)
InChIKeyMHBNIGQWKPFUJI-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.29
Rot. Bonds3

About 2H-benzotriazol-4-yl-[4-(4-chlorophenoxy)piperidin-1-yl]methanone

2H-benzotriazol-4-yl-[4-(4-chlorophenoxy)piperidin-1-yl]methanone (PubChem CID 53234701) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is 2H-benzotriazol-4-yl-[4-(4-chlorophenoxy)piperidin-1-yl]methanone.

Molecular Properties

Compound Name2H-benzotriazol-4-yl-[4-(4-chlorophenoxy)piperidin-1-yl]methanone
PubChem CID53234701
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Name2H-benzotriazol-4-yl-[4-(4-chlorophenoxy)piperidin-1-yl]methanone
SMILESO=C(c1cccc2n[nH]nc12)N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H17ClN4O2/c19-12-4-6-13(7-5-12)25-14-8-10-23(11-9-14)18(24)15-2-1-3-16-17(15)21-22-20-16/h1-7,14H,8-11H2,(H,20,21,22)
InChIKeyMHBNIGQWKPFUJI-UHFFFAOYSA-N
XLogP3.29
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-4-yl-[4-(4-chlorophenoxy)piperidin-1-yl]methanone?
The IUPAC name of 2H-benzotriazol-4-yl-[4-(4-chlorophenoxy)piperidin-1-yl]methanone (CID 53234701) is 2H-benzotriazol-4-yl-[4-(4-chlorophenoxy)piperidin-1-yl]methanone.
What is the SMILES notation for 2H-benzotriazol-4-yl-[4-(4-chlorophenoxy)piperidin-1-yl]methanone?
The canonical SMILES for 2H-benzotriazol-4-yl-[4-(4-chlorophenoxy)piperidin-1-yl]methanone is O=C(c1cccc2n[nH]nc12)N1CCC(Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2H-benzotriazol-4-yl-[4-(4-chlorophenoxy)piperidin-1-yl]methanone?
The InChIKey is MHBNIGQWKPFUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c19-12-4-6-13(7-5-12)25-14-8-10-23(11-9-14)18(24)15-2-1-3-16-17(15)21-22-20-16/h1-7,14H,8-11H2,(H,20,21,22).
What are the key properties of 2H-benzotriazol-4-yl-[4-(4-chlorophenoxy)piperidin-1-yl]methanone?
2H-benzotriazol-4-yl-[4-(4-chlorophenoxy)piperidin-1-yl]methanone has a molecular weight of 356.81 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-4-yl-[4-(4-chlorophenoxy)piperidin-1-yl]methanone is sourced from PubChem (CID 53234701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).