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

C22H32N4O3 — CID 18407634

IUPAC2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
SMILESCCCC/N=C(\N)c1ccc(C2=NOC(CC3CCN(CC(=O)O)CC3)C2)cc1
InChIInChI=1S/C22H32N4O3/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/h4-7,16,19H,2-3,8-15H2,1H3,(H2,23,24)(H,27,28)
InChIKeyCMACBTUHRNITEE-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.87
Rot. Bonds9

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

2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid (PubChem CID 18407634) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
PubChem CID18407634
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
SMILESCCCC/N=C(\N)c1ccc(C2=NOC(CC3CCN(CC(=O)O)CC3)C2)cc1
InChIInChI=1S/C22H32N4O3/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/h4-7,16,19H,2-3,8-15H2,1H3,(H2,23,24)(H,27,28)
InChIKeyCMACBTUHRNITEE-UHFFFAOYSA-N
XLogP2.87
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.87
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'}

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Related Compounds

2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
CID 18407612
2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methylidene]piperidin-1-yl]acetic acid
CID 18407607
2-[4-[[3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
CID 70120912
3-[[2-[(5S)-3-[4-(N'-pentylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
CID 101141990
2-[1-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid
CID 70158000
3-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid
CID 70118323
2-[4-[[3-(4-ethanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,4-diazepan-1-yl]acetic acid
CID 20694627
methyl 4-[(5S)-5-pentyl-4,5-dihydro-1,2-oxazol-3-yl]benzoate
CID 7319745
2-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid
CID 70118588
5-pentyl-3-[4-(5-pentyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazole
CID 86091004
1-butyl-4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 95849522
2-[4-[[3-[4-[(naphthalen-1-ylmethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
CID 70119930

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid (CID 18407634) is 2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]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]methyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid is CCCC/N=C(\N)c1ccc(C2=NOC(CC3CCN(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]methyl]piperidin-1-yl]acetic acid?
The InChIKey is CMACBTUHRNITEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/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/h4-7,16,19H,2-3,8-15H2,1H3,(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]methyl]piperidin-1-yl]acetic acid?
2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 400.52 g/mol, XLogP of 2.87, 9 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]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 18407634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).