2-[[1-[3-(3-piperidin-4-ylaziridin-2-yl)propoxy]piperidin-4-yl]methylamino]acetic acid

C18H34N4O3 — CID 123917964

IUPAC2-[[1-[3-(3-piperidin-4-ylaziridin-2-yl)propoxy]piperidin-4-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCN(OCCCC2NC2C2CCNCC2)CC1
InChIInChI=1S/C18H34N4O3/c23-17(24)13-20-12-14-5-9-22(10-6-14)25-11-1-2-16-18(21-16)15-3-7-19-8-4-15/h14-16,18-21H,1-13H2,(H,23,24)
InChIKeyGQZXXLAVBFFESS-UHFFFAOYSA-N
MW354.50 g/mol
LogP0.42
Rot. Bonds10

About 2-[[1-[3-(3-piperidin-4-ylaziridin-2-yl)propoxy]piperidin-4-yl]methylamino]acetic acid

2-[[1-[3-(3-piperidin-4-ylaziridin-2-yl)propoxy]piperidin-4-yl]methylamino]acetic acid (PubChem CID 123917964) has the molecular formula C18H34N4O3 and a molecular weight of 354.50 g/mol. Its IUPAC name is 2-[[1-[3-(3-piperidin-4-ylaziridin-2-yl)propoxy]piperidin-4-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[3-(3-piperidin-4-ylaziridin-2-yl)propoxy]piperidin-4-yl]methylamino]acetic acid
PubChem CID123917964
Molecular FormulaC18H34N4O3
Molecular Weight354.50 g/mol
Exact Mass354.26
IUPAC Name2-[[1-[3-(3-piperidin-4-ylaziridin-2-yl)propoxy]piperidin-4-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCN(OCCCC2NC2C2CCNCC2)CC1
InChIInChI=1S/C18H34N4O3/c23-17(24)13-20-12-14-5-9-22(10-6-14)25-11-1-2-16-18(21-16)15-3-7-19-8-4-15/h14-16,18-21H,1-13H2,(H,23,24)
InChIKeyGQZXXLAVBFFESS-UHFFFAOYSA-N
XLogP0.42
TPSA95.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(3-piperidin-4-ylaziridin-2-yl)propoxy]piperidin-4-yl]methylamino]acetic acid?
The IUPAC name of 2-[[1-[3-(3-piperidin-4-ylaziridin-2-yl)propoxy]piperidin-4-yl]methylamino]acetic acid (CID 123917964) is 2-[[1-[3-(3-piperidin-4-ylaziridin-2-yl)propoxy]piperidin-4-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[3-(3-piperidin-4-ylaziridin-2-yl)propoxy]piperidin-4-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-[3-(3-piperidin-4-ylaziridin-2-yl)propoxy]piperidin-4-yl]methylamino]acetic acid is O=C(O)CNCC1CCN(OCCCC2NC2C2CCNCC2)CC1.
What is the InChIKey of 2-[[1-[3-(3-piperidin-4-ylaziridin-2-yl)propoxy]piperidin-4-yl]methylamino]acetic acid?
The InChIKey is GQZXXLAVBFFESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O3/c23-17(24)13-20-12-14-5-9-22(10-6-14)25-11-1-2-16-18(21-16)15-3-7-19-8-4-15/h14-16,18-21H,1-13H2,(H,23,24).
What are the key properties of 2-[[1-[3-(3-piperidin-4-ylaziridin-2-yl)propoxy]piperidin-4-yl]methylamino]acetic acid?
2-[[1-[3-(3-piperidin-4-ylaziridin-2-yl)propoxy]piperidin-4-yl]methylamino]acetic acid has a molecular weight of 354.50 g/mol, XLogP of 0.42, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(3-piperidin-4-ylaziridin-2-yl)propoxy]piperidin-4-yl]methylamino]acetic acid is sourced from PubChem (CID 123917964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).