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

C31H38N4O — CID 3008927

IUPAC(2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1ccnc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C31H38N4O/c1-24-14-19-32-25(2)29(24)30(36)33-22-17-31(3,18-23-33)34-20-15-28(16-21-34)35(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-14,19,28H,15-18,20-23H2,1-3H3
InChIKeyKFQMAIZBNWWGPO-UHFFFAOYSA-N
MW482.67 g/mol
LogP6.00
Rot. Bonds5

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

(2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 3008927) has the molecular formula C31H38N4O and a molecular weight of 482.67 g/mol. Its IUPAC name is (2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
PubChem CID3008927
Molecular FormulaC31H38N4O
Molecular Weight482.67 g/mol
Exact Mass482.30
IUPAC Name(2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1ccnc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C31H38N4O/c1-24-14-19-32-25(2)29(24)30(36)33-22-17-31(3,18-23-33)34-20-15-28(16-21-34)35(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-14,19,28H,15-18,20-23H2,1-3H3
InChIKeyKFQMAIZBNWWGPO-UHFFFAOYSA-N
XLogP6.00
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 56.00
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-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone (CID 3008927) is (2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone is Cc1ccnc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1.
What is the InChIKey of (2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is KFQMAIZBNWWGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O/c1-24-14-19-32-25(2)29(24)30(36)33-22-17-31(3,18-23-33)34-20-15-28(16-21-34)35(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-14,19,28H,15-18,20-23H2,1-3H3.
What are the key properties of (2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
(2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 482.67 g/mol, XLogP of 6.00, 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-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 3008927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).