ethyl 2-amino-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]propanoate

C18H29N3O3 — CID 170886092

IUPACethyl 2-amino-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]propanoate
SMILESCCOC(=O)C(N)Cc1ccccc1OCCN1CCN(C)CC1
InChIInChI=1S/C18H29N3O3/c1-3-23-18(22)16(19)14-15-6-4-5-7-17(15)24-13-12-21-10-8-20(2)9-11-21/h4-7,16H,3,8-14,19H2,1-2H3
InChIKeyLCBKNVYEQIRPKC-UHFFFAOYSA-N
MW335.45 g/mol
LogP0.75
Rot. Bonds8

About ethyl 2-amino-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]propanoate

ethyl 2-amino-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]propanoate (PubChem CID 170886092) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is ethyl 2-amino-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]propanoate
PubChem CID170886092
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Nameethyl 2-amino-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]propanoate
SMILESCCOC(=O)C(N)Cc1ccccc1OCCN1CCN(C)CC1
InChIInChI=1S/C18H29N3O3/c1-3-23-18(22)16(19)14-15-6-4-5-7-17(15)24-13-12-21-10-8-20(2)9-11-21/h4-7,16H,3,8-14,19H2,1-2H3
InChIKeyLCBKNVYEQIRPKC-UHFFFAOYSA-N
XLogP0.75
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-amino-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]propanoate
CID 170885936
ethyl 2-hydroxy-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]propanoate
CID 150933109
N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]ethanamine
CID 62438685
N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 62438868
1-[2-(2-butoxyphenoxy)ethyl]-4-methylpiperazine;hydrochloride
CID 2996491
ethyl 2-amino-4-[2-(hydroxymethyl)phenoxy]butanoate
CID 55246185
ethyl 2-amino-3-(2-hydroxyphenyl)propanoate
CID 14009054
2-(4-methylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
CID 24836479
[2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methanol
CID 2996618
1-methyl-4-[3-(2-pentoxyphenyl)propyl]piperazine
CID 170863422
1-methyl-4-[3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]propyl]piperazine
CID 170863761
2-amino-3-(2-ethoxyphenyl)propanoic acid
CID 4241494

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-amino-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]propanoate (CID 170886092) is ethyl 2-amino-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]propanoate is CCOC(=O)C(N)Cc1ccccc1OCCN1CCN(C)CC1.
What is the InChIKey of ethyl 2-amino-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]propanoate?
The InChIKey is LCBKNVYEQIRPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-3-23-18(22)16(19)14-15-6-4-5-7-17(15)24-13-12-21-10-8-20(2)9-11-21/h4-7,16H,3,8-14,19H2,1-2H3.
What are the key properties of ethyl 2-amino-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]propanoate?
ethyl 2-amino-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]propanoate has a molecular weight of 335.45 g/mol, XLogP of 0.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 170886092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).