(4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone

C27H28Cl2N4O2 — CID 57403938

IUPAC(4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone
SMILESO=C(N1CCN(Cc2ccccc2)CC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIInChI=1S/C27H28Cl2N4O2/c28-22-10-8-21(9-11-22)25(24-7-4-12-30-26(24)29)35-23-18-33(19-23)27(34)32-15-13-31(14-16-32)17-20-5-2-1-3-6-20/h1-12,23,25H,13-19H2
InChIKeyAKEVWYSMNVSIRA-UHFFFAOYSA-N
MW511.45 g/mol
LogP5.12
Rot. Bonds6

About (4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone

(4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone (PubChem CID 57403938) has the molecular formula C27H28Cl2N4O2 and a molecular weight of 511.45 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone
PubChem CID57403938
Molecular FormulaC27H28Cl2N4O2
Molecular Weight511.45 g/mol
Exact Mass510.16
IUPAC Name(4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone
SMILESO=C(N1CCN(Cc2ccccc2)CC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIInChI=1S/C27H28Cl2N4O2/c28-22-10-8-21(9-11-22)25(24-7-4-12-30-26(24)29)35-23-18-33(19-23)27(34)32-15-13-31(14-16-32)17-20-5-2-1-3-6-20/h1-12,23,25H,13-19H2
InChIKeyAKEVWYSMNVSIRA-UHFFFAOYSA-N
XLogP5.12
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.45
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone (CID 57403938) is (4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone is O=C(N1CCN(Cc2ccccc2)CC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone?
The InChIKey is AKEVWYSMNVSIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O2/c28-22-10-8-21(9-11-22)25(24-7-4-12-30-26(24)29)35-23-18-33(19-23)27(34)32-15-13-31(14-16-32)17-20-5-2-1-3-6-20/h1-12,23,25H,13-19H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone?
(4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone has a molecular weight of 511.45 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone is sourced from PubChem (CID 57403938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).