2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone

C16H25N3O2 — CID 81354994

IUPAC2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1cccc([C@H](C)NCC(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C16H25N3O2/c1-13(14-5-4-6-15(11-14)21-3)17-12-16(20)19-9-7-18(2)8-10-19/h4-6,11,13,17H,7-10,12H2,1-3H3/t13-/m0/s1
InChIKeyHDCJWUSIMNMEGL-ZDUSSCGKSA-N
MW291.39 g/mol
LogP1.12
Rot. Bonds5

About 2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone

2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 81354994) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID81354994
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1cccc([C@H](C)NCC(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C16H25N3O2/c1-13(14-5-4-6-15(11-14)21-3)17-12-16(20)19-9-7-18(2)8-10-19/h4-6,11,13,17H,7-10,12H2,1-3H3/t13-/m0/s1
InChIKeyHDCJWUSIMNMEGL-ZDUSSCGKSA-N
XLogP1.12
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 81368251
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 81372026
2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 81364899
1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704346
N-butan-2-yl-2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]acetamide
CID 81373552
N-[1-(3-methoxyphenyl)ethyl]-4-methylpiperazin-1-amine
CID 83010286
2-[1-(4-bromophenyl)ethylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 60694356
2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-N-(2-methylpropyl)acetamide
CID 81373699
butyl 2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]acetate
CID 81373195
N-(cyclopropylmethyl)-2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]acetamide
CID 81373337
2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-N-phenylacetamide
CID 81354995
4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoic acid
CID 81354482

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone (CID 81354994) is 2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone is COc1cccc([C@H](C)NCC(=O)N2CCN(C)CC2)c1.
What is the InChIKey of 2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is HDCJWUSIMNMEGL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-13(14-5-4-6-15(11-14)21-3)17-12-16(20)19-9-7-18(2)8-10-19/h4-6,11,13,17H,7-10,12H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 291.39 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 81354994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).