(2,6-dimethylphenyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone

C31H38N4O — CID 10163007

IUPAC(2,6-dimethylphenyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1
InChIInChI=1S/C31H38N4O/c1-24-9-7-10-25(2)29(24)30(36)33-21-16-31(3,17-22-33)34-19-14-27(15-20-34)35(26-11-5-4-6-12-26)28-13-8-18-32-23-28/h4-13,18,23,27H,14-17,19-22H2,1-3H3
InChIKeyZGCPJKJWPQSVFG-UHFFFAOYSA-N
MW482.67 g/mol
LogP6.00
Rot. Bonds5

About (2,6-dimethylphenyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone

(2,6-dimethylphenyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 10163007) has the molecular formula C31H38N4O and a molecular weight of 482.67 g/mol. Its IUPAC name is (2,6-dimethylphenyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethylphenyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone
PubChem CID10163007
Molecular FormulaC31H38N4O
Molecular Weight482.67 g/mol
Exact Mass482.30
IUPAC Name(2,6-dimethylphenyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1
InChIInChI=1S/C31H38N4O/c1-24-9-7-10-25(2)29(24)30(36)33-21-16-31(3,17-22-33)34-19-14-27(15-20-34)35(26-11-5-4-6-12-26)28-13-8-18-32-23-28/h4-13,18,23,27H,14-17,19-22H2,1-3H3
InChIKeyZGCPJKJWPQSVFG-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 (2,6-dimethylphenyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,6-dimethylphenyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone (CID 10163007) is (2,6-dimethylphenyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethylphenyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,6-dimethylphenyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone is Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1.
What is the InChIKey of (2,6-dimethylphenyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is ZGCPJKJWPQSVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O/c1-24-9-7-10-25(2)29(24)30(36)33-21-16-31(3,17-22-33)34-19-14-27(15-20-34)35(26-11-5-4-6-12-26)28-13-8-18-32-23-28/h4-13,18,23,27H,14-17,19-22H2,1-3H3.
What are the key properties of (2,6-dimethylphenyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
(2,6-dimethylphenyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)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 (2,6-dimethylphenyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 10163007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).