5-(4-carbamimidoylanilino)-2-(4-methoxyphenyl)-5-oxo-2-piperidin-1-ylpentanoic acid

C24H30N4O4 — CID 67583765

IUPAC5-(4-carbamimidoylanilino)-2-(4-methoxyphenyl)-5-oxo-2-piperidin-1-ylpentanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(C(=O)O)(c2ccc(OC)cc2)N2CCCCC2)cc1
InChIInChI=1S/C24H30N4O4/c1-32-20-11-7-18(8-12-20)24(23(30)31,28-15-3-2-4-16-28)14-13-21(29)27-19-9-5-17(6-10-19)22(25)26/h5-12H,2-4,13-16H2,1H3,(H3,25,26)(H,27,29)(H,30,31)
InChIKeyFJDWUOQJDJGZBP-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.16
Rot. Bonds9

About 5-(4-carbamimidoylanilino)-2-(4-methoxyphenyl)-5-oxo-2-piperidin-1-ylpentanoic acid

5-(4-carbamimidoylanilino)-2-(4-methoxyphenyl)-5-oxo-2-piperidin-1-ylpentanoic acid (PubChem CID 67583765) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 5-(4-carbamimidoylanilino)-2-(4-methoxyphenyl)-5-oxo-2-piperidin-1-ylpentanoic acid.

Molecular Properties

Compound Name5-(4-carbamimidoylanilino)-2-(4-methoxyphenyl)-5-oxo-2-piperidin-1-ylpentanoic acid
PubChem CID67583765
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name5-(4-carbamimidoylanilino)-2-(4-methoxyphenyl)-5-oxo-2-piperidin-1-ylpentanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(C(=O)O)(c2ccc(OC)cc2)N2CCCCC2)cc1
InChIInChI=1S/C24H30N4O4/c1-32-20-11-7-18(8-12-20)24(23(30)31,28-15-3-2-4-16-28)14-13-21(29)27-19-9-5-17(6-10-19)22(25)26/h5-12H,2-4,13-16H2,1H3,(H3,25,26)(H,27,29)(H,30,31)
InChIKeyFJDWUOQJDJGZBP-UHFFFAOYSA-N
XLogP3.16
TPSA128.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.16
H-Bond Donors ≤ 54
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

N,N'-bis(4-carbamimidoylphenyl)dodecanediamide
CID 46883527
N,N'-bis(4-carbamimidoylphenyl)pentanediamide;dihydrochloride
CID 15954191
cyclohexyl 2-[4-[3-(4-carbamimidoylanilino)-3-oxopropyl]piperidin-1-yl]acetate
CID 21198542
3-cyclopentyl-N-(4-methoxyphenyl)propanamide
CID 835546
2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)butanoic acid
CID 70261870
3-(4-methoxyphenyl)-N-[4-(piperidine-1-carbonyl)phenyl]propanamide
CID 17148804
N'-(4-carbamimidoylphenyl)propanediamide
CID 142702544
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461
3-(4-methoxyphenyl)sulfanyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 46533396
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methoxybenzoate
CID 7378841
2-[4-[4-(4-carbamimidoylanilino)-4-oxobutyl]-2,3-dioxopiperazin-1-yl]acetic acid
CID 22122237
acetic acid;4-[(4-methoxyphenyl)methoxymethyl]benzenecarboximidamide
CID 75537360

Frequently Asked Questions

What is the IUPAC name of 5-(4-carbamimidoylanilino)-2-(4-methoxyphenyl)-5-oxo-2-piperidin-1-ylpentanoic acid?
The IUPAC name of 5-(4-carbamimidoylanilino)-2-(4-methoxyphenyl)-5-oxo-2-piperidin-1-ylpentanoic acid (CID 67583765) is 5-(4-carbamimidoylanilino)-2-(4-methoxyphenyl)-5-oxo-2-piperidin-1-ylpentanoic acid.
What is the SMILES notation for 5-(4-carbamimidoylanilino)-2-(4-methoxyphenyl)-5-oxo-2-piperidin-1-ylpentanoic acid?
The canonical SMILES for 5-(4-carbamimidoylanilino)-2-(4-methoxyphenyl)-5-oxo-2-piperidin-1-ylpentanoic acid is [H]/N=C(\N)c1ccc(NC(=O)CCC(C(=O)O)(c2ccc(OC)cc2)N2CCCCC2)cc1.
What is the InChIKey of 5-(4-carbamimidoylanilino)-2-(4-methoxyphenyl)-5-oxo-2-piperidin-1-ylpentanoic acid?
The InChIKey is FJDWUOQJDJGZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-32-20-11-7-18(8-12-20)24(23(30)31,28-15-3-2-4-16-28)14-13-21(29)27-19-9-5-17(6-10-19)22(25)26/h5-12H,2-4,13-16H2,1H3,(H3,25,26)(H,27,29)(H,30,31).
What are the key properties of 5-(4-carbamimidoylanilino)-2-(4-methoxyphenyl)-5-oxo-2-piperidin-1-ylpentanoic acid?
5-(4-carbamimidoylanilino)-2-(4-methoxyphenyl)-5-oxo-2-piperidin-1-ylpentanoic acid has a molecular weight of 438.53 g/mol, XLogP of 3.16, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-carbamimidoylanilino)-2-(4-methoxyphenyl)-5-oxo-2-piperidin-1-ylpentanoic acid is sourced from PubChem (CID 67583765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).