2-[1-[[3-[4-(N'-propylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid

C21H32N4O3 — CID 70071204

IUPAC2-[1-[[3-[4-(N'-propylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid
SMILESCCC/N=C(\N)c1ccc(C2CC(CN3CCC(CC(=O)O)CC3)ON2)cc1
InChIInChI=1S/C21H32N4O3/c1-2-9-23-21(22)17-5-3-16(4-6-17)19-13-18(28-24-19)14-25-10-7-15(8-11-25)12-20(26)27/h3-6,15,18-19,24H,2,7-14H2,1H3,(H2,22,23)(H,26,27)
InChIKeyYZVSUONBBGTPLZ-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.32
Rot. Bonds8

About 2-[1-[[3-[4-(N'-propylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid

2-[1-[[3-[4-(N'-propylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid (PubChem CID 70071204) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[1-[[3-[4-(N'-propylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-[4-(N'-propylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid
PubChem CID70071204
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name2-[1-[[3-[4-(N'-propylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid
SMILESCCC/N=C(\N)c1ccc(C2CC(CN3CCC(CC(=O)O)CC3)ON2)cc1
InChIInChI=1S/C21H32N4O3/c1-2-9-23-21(22)17-5-3-16(4-6-17)19-13-18(28-24-19)14-25-10-7-15(8-11-25)12-20(26)27/h3-6,15,18-19,24H,2,7-14H2,1H3,(H2,22,23)(H,26,27)
InChIKeyYZVSUONBBGTPLZ-UHFFFAOYSA-N
XLogP2.32
TPSA100.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-[4-(N'-propylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[3-[4-(N'-propylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid (CID 70071204) is 2-[1-[[3-[4-(N'-propylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[3-[4-(N'-propylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[3-[4-(N'-propylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid is CCC/N=C(\N)c1ccc(C2CC(CN3CCC(CC(=O)O)CC3)ON2)cc1.
What is the InChIKey of 2-[1-[[3-[4-(N'-propylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is YZVSUONBBGTPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-2-9-23-21(22)17-5-3-16(4-6-17)19-13-18(28-24-19)14-25-10-7-15(8-11-25)12-20(26)27/h3-6,15,18-19,24H,2,7-14H2,1H3,(H2,22,23)(H,26,27).
What are the key properties of 2-[1-[[3-[4-(N'-propylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid?
2-[1-[[3-[4-(N'-propylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 388.51 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-[4-(N'-propylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 70071204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).