(2,4-dimethyl-3-pyridinyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone

C30H36N4O — CID 3008935

IUPAC(2,4-dimethyl-3-pyridinyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1ccnc(C)c1C(=O)N1CCC(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C30H36N4O/c1-23-13-18-31-24(2)29(23)30(35)33-21-14-25(15-22-33)32-19-16-28(17-20-32)34(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-13,18,25,28H,14-17,19-22H2,1-2H3
InChIKeyCAQMZXXSQMJODK-UHFFFAOYSA-N
MW468.65 g/mol
LogP5.61
Rot. Bonds5

About (2,4-dimethyl-3-pyridinyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone

(2,4-dimethyl-3-pyridinyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 3008935) has the molecular formula C30H36N4O and a molecular weight of 468.65 g/mol. Its IUPAC name is (2,4-dimethyl-3-pyridinyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethyl-3-pyridinyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
PubChem CID3008935
Molecular FormulaC30H36N4O
Molecular Weight468.65 g/mol
Exact Mass468.29
IUPAC Name(2,4-dimethyl-3-pyridinyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1ccnc(C)c1C(=O)N1CCC(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C30H36N4O/c1-23-13-18-31-24(2)29(23)30(35)33-21-14-25(15-22-33)32-19-16-28(17-20-32)34(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-13,18,25,28H,14-17,19-22H2,1-2H3
InChIKeyCAQMZXXSQMJODK-UHFFFAOYSA-N
XLogP5.61
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.65
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-3-pyridinyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,4-dimethyl-3-pyridinyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone (CID 3008935) is (2,4-dimethyl-3-pyridinyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,4-dimethyl-3-pyridinyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,4-dimethyl-3-pyridinyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone is Cc1ccnc(C)c1C(=O)N1CCC(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1.
What is the InChIKey of (2,4-dimethyl-3-pyridinyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is CAQMZXXSQMJODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O/c1-23-13-18-31-24(2)29(23)30(35)33-21-14-25(15-22-33)32-19-16-28(17-20-32)34(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-13,18,25,28H,14-17,19-22H2,1-2H3.
What are the key properties of (2,4-dimethyl-3-pyridinyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
(2,4-dimethyl-3-pyridinyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 468.65 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-3-pyridinyl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 3008935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).