[4-[4-[(3-bromophenyl)methyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone

C27H35BrN2O — CID 10961907

IUPAC[4-[4-[(3-bromophenyl)methyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Cc3cccc(Br)c3)CC2)CC1
InChIInChI=1S/C27H35BrN2O/c1-20-6-4-7-21(2)25(20)26(31)29-16-12-27(3,13-17-29)30-14-10-22(11-15-30)18-23-8-5-9-24(28)19-23/h4-9,19,22H,10-18H2,1-3H3
InChIKeyINGBRKRPMVCKOQ-UHFFFAOYSA-N
MW483.49 g/mol
LogP6.02
Rot. Bonds4

About [4-[4-[(3-bromophenyl)methyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone

[4-[4-[(3-bromophenyl)methyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone (PubChem CID 10961907) has the molecular formula C27H35BrN2O and a molecular weight of 483.49 g/mol. Its IUPAC name is [4-[4-[(3-bromophenyl)methyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-[(3-bromophenyl)methyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
PubChem CID10961907
Molecular FormulaC27H35BrN2O
Molecular Weight483.49 g/mol
Exact Mass482.19
IUPAC Name[4-[4-[(3-bromophenyl)methyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Cc3cccc(Br)c3)CC2)CC1
InChIInChI=1S/C27H35BrN2O/c1-20-6-4-7-21(2)25(20)26(31)29-16-12-27(3,13-17-29)30-14-10-22(11-15-30)18-23-8-5-9-24(28)19-23/h4-9,19,22H,10-18H2,1-3H3
InChIKeyINGBRKRPMVCKOQ-UHFFFAOYSA-N
XLogP6.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3-bromophenyl)methyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
The IUPAC name of [4-[4-[(3-bromophenyl)methyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone (CID 10961907) is [4-[4-[(3-bromophenyl)methyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone.
What is the SMILES notation for [4-[4-[(3-bromophenyl)methyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
The canonical SMILES for [4-[4-[(3-bromophenyl)methyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone is Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Cc3cccc(Br)c3)CC2)CC1.
What is the InChIKey of [4-[4-[(3-bromophenyl)methyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
The InChIKey is INGBRKRPMVCKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrN2O/c1-20-6-4-7-21(2)25(20)26(31)29-16-12-27(3,13-17-29)30-14-10-22(11-15-30)18-23-8-5-9-24(28)19-23/h4-9,19,22H,10-18H2,1-3H3.
What are the key properties of [4-[4-[(3-bromophenyl)methyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
[4-[4-[(3-bromophenyl)methyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone has a molecular weight of 483.49 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3-bromophenyl)methyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone is sourced from PubChem (CID 10961907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).