2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methylidene]piperidin-1-yl]acetic acid

C22H30N4O3 — CID 18407607

IUPAC2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methylidene]piperidin-1-yl]acetic acid
SMILESCCCC/N=C(\N)c1ccc(C2=NOC(C=C3CCN(CC(=O)O)CC3)C2)cc1
InChIInChI=1S/C22H30N4O3/c1-2-3-10-24-22(23)18-6-4-17(5-7-18)20-14-19(29-25-20)13-16-8-11-26(12-9-16)15-21(27)28/h4-7,13,19H,2-3,8-12,14-15H2,1H3,(H2,23,24)(H,27,28)
InChIKeyBACKNJOZHJKUKI-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.79
Rot. Bonds8

About 2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methylidene]piperidin-1-yl]acetic acid

2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methylidene]piperidin-1-yl]acetic acid (PubChem CID 18407607) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methylidene]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methylidene]piperidin-1-yl]acetic acid
PubChem CID18407607
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methylidene]piperidin-1-yl]acetic acid
SMILESCCCC/N=C(\N)c1ccc(C2=NOC(C=C3CCN(CC(=O)O)CC3)C2)cc1
InChIInChI=1S/C22H30N4O3/c1-2-3-10-24-22(23)18-6-4-17(5-7-18)20-14-19(29-25-20)13-16-8-11-26(12-9-16)15-21(27)28/h4-7,13,19H,2-3,8-12,14-15H2,1H3,(H2,23,24)(H,27,28)
InChIKeyBACKNJOZHJKUKI-UHFFFAOYSA-N
XLogP2.79
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methylidene]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methylidene]piperidin-1-yl]acetic acid (CID 18407607) is 2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methylidene]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methylidene]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methylidene]piperidin-1-yl]acetic acid is CCCC/N=C(\N)c1ccc(C2=NOC(C=C3CCN(CC(=O)O)CC3)C2)cc1.
What is the InChIKey of 2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methylidene]piperidin-1-yl]acetic acid?
The InChIKey is BACKNJOZHJKUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-2-3-10-24-22(23)18-6-4-17(5-7-18)20-14-19(29-25-20)13-16-8-11-26(12-9-16)15-21(27)28/h4-7,13,19H,2-3,8-12,14-15H2,1H3,(H2,23,24)(H,27,28).
What are the key properties of 2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methylidene]piperidin-1-yl]acetic acid?
2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methylidene]piperidin-1-yl]acetic acid has a molecular weight of 398.51 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methylidene]piperidin-1-yl]acetic acid is sourced from PubChem (CID 18407607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).