1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-ethyl-2-methoxyphenyl)piperidine

C21H31NO — CID 70795098

IUPAC1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-ethyl-2-methoxyphenyl)piperidine
SMILESCCc1ccc(OC)c(C2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)c1
InChIInChI=1S/C21H31NO/c1-3-15-5-7-21(23-2)19(13-15)17-8-10-22(11-9-17)20-14-16-4-6-18(20)12-16/h5,7,13,16-18,20H,3-4,6,8-12,14H2,1-2H3/t16-,18-,20-/m0/s1
InChIKeyNVWTYZXBNAFRIU-QRFRQXIXSA-N
MW313.49 g/mol
LogP4.63
Rot. Bonds4

About 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-ethyl-2-methoxyphenyl)piperidine

1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-ethyl-2-methoxyphenyl)piperidine (PubChem CID 70795098) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-ethyl-2-methoxyphenyl)piperidine.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-ethyl-2-methoxyphenyl)piperidine
PubChem CID70795098
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-ethyl-2-methoxyphenyl)piperidine
SMILESCCc1ccc(OC)c(C2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)c1
InChIInChI=1S/C21H31NO/c1-3-15-5-7-21(23-2)19(13-15)17-8-10-22(11-9-17)20-14-16-4-6-18(20)12-16/h5,7,13,16-18,20H,3-4,6,8-12,14H2,1-2H3/t16-,18-,20-/m0/s1
InChIKeyNVWTYZXBNAFRIU-QRFRQXIXSA-N
XLogP4.63
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,5-dimethoxyphenyl)piperidine
CID 58772326
1-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]propan-1-one
CID 58771961
4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]aniline
CID 88979595
1-[(2R)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-methoxyphenyl)phenyl]piperidine
CID 11703842
1-(2-bicyclo[2.2.1]heptanyl)-4-[5-(4-ethylsulfonylphenyl)-2-methoxyphenyl]piperidine
CID 58772228
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-phenylethynyl)phenyl]piperidine
CID 66970923
1-[(2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(3-methoxyphenyl)phenyl]piperidine
CID 58772181
1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(3-methylphenyl)phenyl]piperidine
CID 58772199
1-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]-2-methylpropan-1-one
CID 66970812
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,5-difluorophenyl)-2-methoxyphenyl]piperidine
CID 58772399
N-[4-[3-[1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]phenyl]acetamide
CID 58772355
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,4-difluorophenyl)-2-methoxyphenyl]piperidine
CID 58772124

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-ethyl-2-methoxyphenyl)piperidine?
The IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-ethyl-2-methoxyphenyl)piperidine (CID 70795098) is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-ethyl-2-methoxyphenyl)piperidine.
What is the SMILES notation for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-ethyl-2-methoxyphenyl)piperidine?
The canonical SMILES for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-ethyl-2-methoxyphenyl)piperidine is CCc1ccc(OC)c(C2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)c1.
What is the InChIKey of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-ethyl-2-methoxyphenyl)piperidine?
The InChIKey is NVWTYZXBNAFRIU-QRFRQXIXSA-N. The full InChI is InChI=1S/C21H31NO/c1-3-15-5-7-21(23-2)19(13-15)17-8-10-22(11-9-17)20-14-16-4-6-18(20)12-16/h5,7,13,16-18,20H,3-4,6,8-12,14H2,1-2H3/t16-,18-,20-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-ethyl-2-methoxyphenyl)piperidine?
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-ethyl-2-methoxyphenyl)piperidine has a molecular weight of 313.49 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-ethyl-2-methoxyphenyl)piperidine is sourced from PubChem (CID 70795098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).