[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

C30H40N2O2 — CID 4240536

IUPAC[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)C2CCN(Cc3cccc(OCc4ccccc4)c3)CC2)C1
InChIInChI=1S/C30H40N2O2/c1-29(2)17-26-18-30(3,21-29)22-32(26)28(33)25-12-14-31(15-13-25)19-24-10-7-11-27(16-24)34-20-23-8-5-4-6-9-23/h4-11,16,25-26H,12-15,17-22H2,1-3H3
InChIKeyHYEXJRYNHBYGAB-UHFFFAOYSA-N
MW460.66 g/mol
LogP5.90
Rot. Bonds6

About [1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 4240536) has the molecular formula C30H40N2O2 and a molecular weight of 460.66 g/mol. Its IUPAC name is [1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

Compound Name[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
PubChem CID4240536
Molecular FormulaC30H40N2O2
Molecular Weight460.66 g/mol
Exact Mass460.31
IUPAC Name[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)C2CCN(Cc3cccc(OCc4ccccc4)c3)CC2)C1
InChIInChI=1S/C30H40N2O2/c1-29(2)17-26-18-30(3,21-29)22-32(26)28(33)25-12-14-31(15-13-25)19-24-10-7-11-27(16-24)34-20-23-8-5-4-6-9-23/h4-11,16,25-26H,12-15,17-22H2,1-3H3
InChIKeyHYEXJRYNHBYGAB-UHFFFAOYSA-N
XLogP5.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(4-bromophenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 3968464
[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 3493340
oxalic acid;[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 163328359
2-[methyl-[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122042919
N-benzyl-N-methyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 1076502
oxalic acid;1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 23724163
N-tert-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 1076504
3,3-dimethyl-1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-amine
CID 120776218
ethyl 4-[1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate;oxalate
CID 20980140
N-benzyl-N-[2-(dimethylamino)ethyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 3545948
N-[(4-methoxyphenyl)methyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 4551423
N-[2-(diethylamino)ethyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 3995388

Frequently Asked Questions

What is the IUPAC name of [1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The IUPAC name of [1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 4240536) is [1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.
What is the SMILES notation for [1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The canonical SMILES for [1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is CC1(C)CC2CC(C)(CN2C(=O)C2CCN(Cc3cccc(OCc4ccccc4)c3)CC2)C1.
What is the InChIKey of [1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The InChIKey is HYEXJRYNHBYGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O2/c1-29(2)17-26-18-30(3,21-29)22-32(26)28(33)25-12-14-31(15-13-25)19-24-10-7-11-27(16-24)34-20-23-8-5-4-6-9-23/h4-11,16,25-26H,12-15,17-22H2,1-3H3.
What are the key properties of [1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 460.66 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 4240536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).