(1R,4S)-2-[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-2-azabicyclo[2.2.1]heptane

C21H33N3O2 — CID 171908222

IUPAC(1R,4S)-2-[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-2-azabicyclo[2.2.1]heptane
SMILESCOc1ccc(OC)c(CN2CCN(CCN3C[C@H]4CC[C@@H]3C4)CC2)c1
InChIInChI=1S/C21H33N3O2/c1-25-20-5-6-21(26-2)18(14-20)16-23-9-7-22(8-10-23)11-12-24-15-17-3-4-19(24)13-17/h5-6,14,17,19H,3-4,7-13,15-16H2,1-2H3/t17-,19+/m0/s1
InChIKeyBNXJZSVMQVLLQP-PKOBYXMFSA-N
MW359.51 g/mol
LogP2.31
Rot. Bonds7

About (1R,4S)-2-[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-2-azabicyclo[2.2.1]heptane

(1R,4S)-2-[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-2-azabicyclo[2.2.1]heptane (PubChem CID 171908222) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is (1R,4S)-2-[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4S)-2-[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-2-azabicyclo[2.2.1]heptane
PubChem CID171908222
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name(1R,4S)-2-[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-2-azabicyclo[2.2.1]heptane
SMILESCOc1ccc(OC)c(CN2CCN(CCN3C[C@H]4CC[C@@H]3C4)CC2)c1
InChIInChI=1S/C21H33N3O2/c1-25-20-5-6-21(26-2)18(14-20)16-23-9-7-22(8-10-23)11-12-24-15-17-3-4-19(24)13-17/h5-6,14,17,19H,3-4,7-13,15-16H2,1-2H3/t17-,19+/m0/s1
InChIKeyBNXJZSVMQVLLQP-PKOBYXMFSA-N
XLogP2.31
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-methoxyaniline
CID 113305294
3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-methoxybenzoic acid
CID 62018786
1-[(2,5-dimethoxyphenyl)methyl]azetidin-3-ol
CID 63282227
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylacetamide
CID 30986347
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 51144911
1-[(2S)-butan-2-yl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine
CID 764461
1-[1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103975675
1-[(2,5-dimethoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine
CID 771905
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol
CID 17442681
N-cyclopentyl-4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 17174343
2-cyclohexyl-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55330434
4-cyclopropyl-6-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 155976177

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-2-[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4S)-2-[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-2-azabicyclo[2.2.1]heptane (CID 171908222) is (1R,4S)-2-[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4S)-2-[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4S)-2-[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-2-azabicyclo[2.2.1]heptane is COc1ccc(OC)c(CN2CCN(CCN3C[C@H]4CC[C@@H]3C4)CC2)c1.
What is the InChIKey of (1R,4S)-2-[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is BNXJZSVMQVLLQP-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-25-20-5-6-21(26-2)18(14-20)16-23-9-7-22(8-10-23)11-12-24-15-17-3-4-19(24)13-17/h5-6,14,17,19H,3-4,7-13,15-16H2,1-2H3/t17-,19+/m0/s1.
What are the key properties of (1R,4S)-2-[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-2-azabicyclo[2.2.1]heptane?
(1R,4S)-2-[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 359.51 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-2-[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 171908222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).