methyl 3-[2-[(2S,5R)-4-(2-aminoethyl)-2,5-dimethylpiperazin-1-yl]ethylamino]propanoate

C14H30N4O2 — CID 90208773

IUPACmethyl 3-[2-[(2S,5R)-4-(2-aminoethyl)-2,5-dimethylpiperazin-1-yl]ethylamino]propanoate
SMILESCOC(=O)CCNCCN1C[C@@H](C)N(CCN)C[C@@H]1C
InChIInChI=1S/C14H30N4O2/c1-12-11-18(13(2)10-17(12)8-5-15)9-7-16-6-4-14(19)20-3/h12-13,16H,4-11,15H2,1-3H3/t12-,13+/m1/s1
InChIKeyFSCHEQQIUGKFIT-OLZOCXBDSA-N
MW286.42 g/mol
LogP-0.51
Rot. Bonds8

About methyl 3-[2-[(2S,5R)-4-(2-aminoethyl)-2,5-dimethylpiperazin-1-yl]ethylamino]propanoate

methyl 3-[2-[(2S,5R)-4-(2-aminoethyl)-2,5-dimethylpiperazin-1-yl]ethylamino]propanoate (PubChem CID 90208773) has the molecular formula C14H30N4O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is methyl 3-[2-[(2S,5R)-4-(2-aminoethyl)-2,5-dimethylpiperazin-1-yl]ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2S,5R)-4-(2-aminoethyl)-2,5-dimethylpiperazin-1-yl]ethylamino]propanoate
PubChem CID90208773
Molecular FormulaC14H30N4O2
Molecular Weight286.42 g/mol
Exact Mass286.24
IUPAC Namemethyl 3-[2-[(2S,5R)-4-(2-aminoethyl)-2,5-dimethylpiperazin-1-yl]ethylamino]propanoate
SMILESCOC(=O)CCNCCN1C[C@@H](C)N(CCN)C[C@@H]1C
InChIInChI=1S/C14H30N4O2/c1-12-11-18(13(2)10-17(12)8-5-15)9-7-16-6-4-14(19)20-3/h12-13,16H,4-11,15H2,1-3H3/t12-,13+/m1/s1
InChIKeyFSCHEQQIUGKFIT-OLZOCXBDSA-N
XLogP-0.51
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2S,5R)-4-(2-aminoethyl)-2,5-dimethylpiperazin-1-yl]ethylamino]propanoate?
The IUPAC name of methyl 3-[2-[(2S,5R)-4-(2-aminoethyl)-2,5-dimethylpiperazin-1-yl]ethylamino]propanoate (CID 90208773) is methyl 3-[2-[(2S,5R)-4-(2-aminoethyl)-2,5-dimethylpiperazin-1-yl]ethylamino]propanoate.
What is the SMILES notation for methyl 3-[2-[(2S,5R)-4-(2-aminoethyl)-2,5-dimethylpiperazin-1-yl]ethylamino]propanoate?
The canonical SMILES for methyl 3-[2-[(2S,5R)-4-(2-aminoethyl)-2,5-dimethylpiperazin-1-yl]ethylamino]propanoate is COC(=O)CCNCCN1C[C@@H](C)N(CCN)C[C@@H]1C.
What is the InChIKey of methyl 3-[2-[(2S,5R)-4-(2-aminoethyl)-2,5-dimethylpiperazin-1-yl]ethylamino]propanoate?
The InChIKey is FSCHEQQIUGKFIT-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H30N4O2/c1-12-11-18(13(2)10-17(12)8-5-15)9-7-16-6-4-14(19)20-3/h12-13,16H,4-11,15H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of methyl 3-[2-[(2S,5R)-4-(2-aminoethyl)-2,5-dimethylpiperazin-1-yl]ethylamino]propanoate?
methyl 3-[2-[(2S,5R)-4-(2-aminoethyl)-2,5-dimethylpiperazin-1-yl]ethylamino]propanoate has a molecular weight of 286.42 g/mol, XLogP of -0.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2S,5R)-4-(2-aminoethyl)-2,5-dimethylpiperazin-1-yl]ethylamino]propanoate is sourced from PubChem (CID 90208773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).