2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

C22H33N3O2 — CID 98301658

IUPAC2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CN[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)CC2)cc1
InChIInChI=1S/C22H33N3O2/c1-16(21-14-17-3-4-18(21)13-17)23-15-22(26)25-11-9-24(10-12-25)19-5-7-20(27-2)8-6-19/h5-8,16-18,21,23H,3-4,9-15H2,1-2H3/t16-,17+,18+,21+/m1/s1
InChIKeyPGCRIIMGDBKTRY-WKRCXCSHSA-N
MW371.53 g/mol
LogP2.76
Rot. Bonds6

About 2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 98301658) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID98301658
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CN[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)CC2)cc1
InChIInChI=1S/C22H33N3O2/c1-16(21-14-17-3-4-18(21)13-17)23-15-22(26)25-11-9-24(10-12-25)19-5-7-20(27-2)8-6-19/h5-8,16-18,21,23H,3-4,9-15H2,1-2H3/t16-,17+,18+,21+/m1/s1
InChIKeyPGCRIIMGDBKTRY-WKRCXCSHSA-N
XLogP2.76
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium
CID 2557263
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 8012085
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-pyrrolidin-1-ylethanone
CID 43179794
2-bicyclo[2.2.1]heptanyl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51261936
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methoxybenzamide
CID 98233696
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(propylamino)ethanone
CID 60648289
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 40823711
N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113158386
N-butan-2-yl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108941820
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112996020

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (CID 98301658) is 2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)CN[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)CC2)cc1.
What is the InChIKey of 2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is PGCRIIMGDBKTRY-WKRCXCSHSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-16(21-14-17-3-4-18(21)13-17)23-15-22(26)25-11-9-24(10-12-25)19-5-7-20(27-2)8-6-19/h5-8,16-18,21,23H,3-4,9-15H2,1-2H3/t16-,17+,18+,21+/m1/s1.
What are the key properties of 2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 371.53 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 98301658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).