ethyl 2-[3-[[4-[(2S)-2-hydroxypropyl]piperazine-1-carbonyl]amino]phenyl]acetate

C18H27N3O4 — CID 122132892

IUPACethyl 2-[3-[[4-[(2S)-2-hydroxypropyl]piperazine-1-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(NC(=O)N2CCN(C[C@H](C)O)CC2)c1
InChIInChI=1S/C18H27N3O4/c1-3-25-17(23)12-15-5-4-6-16(11-15)19-18(24)21-9-7-20(8-10-21)13-14(2)22/h4-6,11,14,22H,3,7-10,12-13H2,1-2H3,(H,19,24)/t14-/m0/s1
InChIKeyLYOLDRRJWCUMBM-AWEZNQCLSA-N
MW349.43 g/mol
LogP1.32
Rot. Bonds6

About ethyl 2-[3-[[4-[(2S)-2-hydroxypropyl]piperazine-1-carbonyl]amino]phenyl]acetate

ethyl 2-[3-[[4-[(2S)-2-hydroxypropyl]piperazine-1-carbonyl]amino]phenyl]acetate (PubChem CID 122132892) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl 2-[3-[[4-[(2S)-2-hydroxypropyl]piperazine-1-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[4-[(2S)-2-hydroxypropyl]piperazine-1-carbonyl]amino]phenyl]acetate
PubChem CID122132892
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nameethyl 2-[3-[[4-[(2S)-2-hydroxypropyl]piperazine-1-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(NC(=O)N2CCN(C[C@H](C)O)CC2)c1
InChIInChI=1S/C18H27N3O4/c1-3-25-17(23)12-15-5-4-6-16(11-15)19-18(24)21-9-7-20(8-10-21)13-14(2)22/h4-6,11,14,22H,3,7-10,12-13H2,1-2H3,(H,19,24)/t14-/m0/s1
InChIKeyLYOLDRRJWCUMBM-AWEZNQCLSA-N
XLogP1.32
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2R)-2-hydroxypropyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 95145813
N-(3-acetamidophenyl)-4-(2-methylpropyl)piperazine-1-carboxamide
CID 113104003
ethyl 2-[3-[[(2R)-2-[(2R)-oxolan-2-yl]pyrrolidine-1-carbonyl]amino]phenyl]acetate
CID 125142667
N-[3-(aminomethyl)phenyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 106836739
N-[3-(aminomethyl)phenyl]-4-methylpiperazine-1-carboxamide
CID 43133032
4-benzyl-N-(3-butan-2-yloxyphenyl)piperazine-1-carboxamide
CID 60582953
ethyl 2-[4-[[4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl]amino]phenyl]acetate
CID 72841656
2-(4-ethoxyphenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]ethanone
CID 95348538
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054
N-(3-acetamidophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106879
4-(2,2-difluoroethyl)-N-(4-ethoxy-3-methylphenyl)piperazine-1-carboxamide
CID 49118117
N-(3-ethylphenyl)thiomorpholine-4-carboxamide
CID 3537953

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[4-[(2S)-2-hydroxypropyl]piperazine-1-carbonyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[[4-[(2S)-2-hydroxypropyl]piperazine-1-carbonyl]amino]phenyl]acetate (CID 122132892) is ethyl 2-[3-[[4-[(2S)-2-hydroxypropyl]piperazine-1-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[[4-[(2S)-2-hydroxypropyl]piperazine-1-carbonyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[[4-[(2S)-2-hydroxypropyl]piperazine-1-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1cccc(NC(=O)N2CCN(C[C@H](C)O)CC2)c1.
What is the InChIKey of ethyl 2-[3-[[4-[(2S)-2-hydroxypropyl]piperazine-1-carbonyl]amino]phenyl]acetate?
The InChIKey is LYOLDRRJWCUMBM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-3-25-17(23)12-15-5-4-6-16(11-15)19-18(24)21-9-7-20(8-10-21)13-14(2)22/h4-6,11,14,22H,3,7-10,12-13H2,1-2H3,(H,19,24)/t14-/m0/s1.
What are the key properties of ethyl 2-[3-[[4-[(2S)-2-hydroxypropyl]piperazine-1-carbonyl]amino]phenyl]acetate?
ethyl 2-[3-[[4-[(2S)-2-hydroxypropyl]piperazine-1-carbonyl]amino]phenyl]acetate has a molecular weight of 349.43 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[4-[(2S)-2-hydroxypropyl]piperazine-1-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 122132892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).