2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid

C18H24N4O3 — CID 18407612

IUPAC2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC3CCN(CC(=O)O)CC3)C2)cc1
InChIInChI=1S/C18H24N4O3/c19-18(20)14-3-1-13(2-4-14)16-10-15(25-21-16)9-12-5-7-22(8-6-12)11-17(23)24/h1-4,12,15H,5-11H2,(H3,19,20)(H,23,24)
InChIKeyPNWRZCOQQPPSSD-UHFFFAOYSA-N
MW344.41 g/mol
LogP1.65
Rot. Bonds6

About 2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid

2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid (PubChem CID 18407612) has the molecular formula C18H24N4O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
PubChem CID18407612
Molecular FormulaC18H24N4O3
Molecular Weight344.41 g/mol
Exact Mass344.18
IUPAC Name2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC3CCN(CC(=O)O)CC3)C2)cc1
InChIInChI=1S/C18H24N4O3/c19-18(20)14-3-1-13(2-4-14)16-10-15(25-21-16)9-12-5-7-22(8-6-12)11-17(23)24/h1-4,12,15H,5-11H2,(H3,19,20)(H,23,24)
InChIKeyPNWRZCOQQPPSSD-UHFFFAOYSA-N
XLogP1.65
TPSA112.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.65
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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Related Compounds

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
2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
CID 18407634
2-[4-[[3-(4-ethanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,4-diazepan-1-yl]acetic acid
CID 20694627
3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
CID 10687020
(2S)-2,3-diamino-5-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxopentanoic acid
CID 152763441
3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;hydrochloride
CID 10247583
2-[4-[[3-[4-[(4-propylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
CID 70119530
3-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid
CID 70118323
2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride
CID 18933509
2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide
CID 59086473
2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide
CID 20662942
4-(2-adamantylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 74988760

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid (CID 18407612) is 2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid is [H]/N=C(\N)c1ccc(C2=NOC(CC3CCN(CC(=O)O)CC3)C2)cc1.
What is the InChIKey of 2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?
The InChIKey is PNWRZCOQQPPSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c19-18(20)14-3-1-13(2-4-14)16-10-15(25-21-16)9-12-5-7-22(8-6-12)11-17(23)24/h1-4,12,15H,5-11H2,(H3,19,20)(H,23,24).
What are the key properties of 2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?
2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 344.41 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 18407612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).