(2,6-dichlorophenyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone

C30H33Cl2N3O — CID 3008923

IUPAC(2,6-dichlorophenyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCC1(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CCN(C(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C30H33Cl2N3O/c1-30(17-21-33(22-18-30)29(36)28-26(31)13-8-14-27(28)32)34-19-15-25(16-20-34)35(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,25H,15-22H2,1H3
InChIKeyUWQOQINSXNYULS-UHFFFAOYSA-N
MW522.52 g/mol
LogP7.29
Rot. Bonds5

About (2,6-dichlorophenyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone

(2,6-dichlorophenyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 3008923) has the molecular formula C30H33Cl2N3O and a molecular weight of 522.52 g/mol. Its IUPAC name is (2,6-dichlorophenyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dichlorophenyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
PubChem CID3008923
Molecular FormulaC30H33Cl2N3O
Molecular Weight522.52 g/mol
Exact Mass521.20
IUPAC Name(2,6-dichlorophenyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCC1(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CCN(C(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C30H33Cl2N3O/c1-30(17-21-33(22-18-30)29(36)28-26(31)13-8-14-27(28)32)34-19-15-25(16-20-34)35(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,25H,15-22H2,1H3
InChIKeyUWQOQINSXNYULS-UHFFFAOYSA-N
XLogP7.29
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,6-dichlorophenyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone (CID 3008923) is (2,6-dichlorophenyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,6-dichlorophenyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,6-dichlorophenyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone is CC1(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CCN(C(=O)c2c(Cl)cccc2Cl)CC1.
What is the InChIKey of (2,6-dichlorophenyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is UWQOQINSXNYULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N3O/c1-30(17-21-33(22-18-30)29(36)28-26(31)13-8-14-27(28)32)34-19-15-25(16-20-34)35(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,25H,15-22H2,1H3.
What are the key properties of (2,6-dichlorophenyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
(2,6-dichlorophenyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 522.52 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 3008923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).