(2R,6R)-1,2-bis(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazine

C25H23Cl2N3 — CID 59261829

IUPAC(2R,6R)-1,2-bis(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazine
SMILES[C-]#[N+]c1ccc(CN2C[C@@H](C)N(c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C25H23Cl2N3/c1-18-15-29(16-19-3-11-23(28-2)12-4-19)17-25(20-5-7-21(26)8-6-20)30(18)24-13-9-22(27)10-14-24/h3-14,18,25H,15-17H2,1H3/t18-,25+/m1/s1
InChIKeyLPYVRWGMTAKMNQ-CJAUYULYSA-N
MW436.39 g/mol
LogP7.00
Rot. Bonds4

About (2R,6R)-1,2-bis(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazine

(2R,6R)-1,2-bis(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazine (PubChem CID 59261829) has the molecular formula C25H23Cl2N3 and a molecular weight of 436.39 g/mol. Its IUPAC name is (2R,6R)-1,2-bis(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazine.

Molecular Properties

Compound Name(2R,6R)-1,2-bis(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazine
PubChem CID59261829
Molecular FormulaC25H23Cl2N3
Molecular Weight436.39 g/mol
Exact Mass435.13
IUPAC Name(2R,6R)-1,2-bis(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazine
SMILES[C-]#[N+]c1ccc(CN2C[C@@H](C)N(c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C25H23Cl2N3/c1-18-15-29(16-19-3-11-23(28-2)12-4-19)17-25(20-5-7-21(26)8-6-20)30(18)24-13-9-22(27)10-14-24/h3-14,18,25H,15-17H2,1H3/t18-,25+/m1/s1
InChIKeyLPYVRWGMTAKMNQ-CJAUYULYSA-N
XLogP7.00
TPSA10.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.39
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-1,2-bis(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazine?
The IUPAC name of (2R,6R)-1,2-bis(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazine (CID 59261829) is (2R,6R)-1,2-bis(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazine.
What is the SMILES notation for (2R,6R)-1,2-bis(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazine?
The canonical SMILES for (2R,6R)-1,2-bis(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazine is [C-]#[N+]c1ccc(CN2C[C@@H](C)N(c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of (2R,6R)-1,2-bis(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazine?
The InChIKey is LPYVRWGMTAKMNQ-CJAUYULYSA-N. The full InChI is InChI=1S/C25H23Cl2N3/c1-18-15-29(16-19-3-11-23(28-2)12-4-19)17-25(20-5-7-21(26)8-6-20)30(18)24-13-9-22(27)10-14-24/h3-14,18,25H,15-17H2,1H3/t18-,25+/m1/s1.
What are the key properties of (2R,6R)-1,2-bis(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazine?
(2R,6R)-1,2-bis(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazine has a molecular weight of 436.39 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-1,2-bis(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazine is sourced from PubChem (CID 59261829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).