2-[2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl]oxyacetic acid

C19H26N4O6 — CID 173315489

IUPAC2-[2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl]oxyacetic acid
SMILESCCCC(=O)N1CCC(OCC(=O)O)(C(N)=NO)CC1NC(=O)c1ccccc1
InChIInChI=1S/C19H26N4O6/c1-2-6-15(24)23-10-9-19(18(20)22-28,29-12-16(25)26)11-14(23)21-17(27)13-7-4-3-5-8-13/h3-5,7-8,14,28H,2,6,9-12H2,1H3,(H2,20,22)(H,21,27)(H,25,26)
InChIKeySUGNWCGCCSQPPD-UHFFFAOYSA-N
MW406.44 g/mol
LogP0.75
Rot. Bonds8

About 2-[2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl]oxyacetic acid

2-[2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl]oxyacetic acid (PubChem CID 173315489) has the molecular formula C19H26N4O6 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-[2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl]oxyacetic acid
PubChem CID173315489
Molecular FormulaC19H26N4O6
Molecular Weight406.44 g/mol
Exact Mass406.19
IUPAC Name2-[2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl]oxyacetic acid
SMILESCCCC(=O)N1CCC(OCC(=O)O)(C(N)=NO)CC1NC(=O)c1ccccc1
InChIInChI=1S/C19H26N4O6/c1-2-6-15(24)23-10-9-19(18(20)22-28,29-12-16(25)26)11-14(23)21-17(27)13-7-4-3-5-8-13/h3-5,7-8,14,28H,2,6,9-12H2,1H3,(H2,20,22)(H,21,27)(H,25,26)
InChIKeySUGNWCGCCSQPPD-UHFFFAOYSA-N
XLogP0.75
TPSA154.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl]oxyacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl] ethaneperoxoate
CID 173315069
[2-benzamido-5-(butylcarbamoylamino)-4-(N'-hydroxycarbamimidoyl)-1-pentanoylpiperidin-4-yl] ethaneperoxoate
CID 173314778
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
N-(3-methyl-2,6-dioxo-1,3-diazinan-4-yl)benzamide
CID 76851971
2-benzamidopiperidine-1-carboxylic acid
CID 151585360
(2S)-N-(4-benzamidocyclohexyl)-1-octanoylpyrrolidine-2-carboxamide
CID 51071438
ethane;N-(1-methylpiperidin-4-yl)benzamide
CID 142009687
N-[1-(N'-methylcarbamimidoyl)piperidin-4-yl]benzamide
CID 123463757
methyl 2-(benzoylhydrazinylidene)pentanoate
CID 54248555
1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 63613926
N-(2,3-dihydro-1H-inden-2-yl)benzamide
CID 2823441
methyl 2-(3-benzamido-2-oxo-3,4-dihydroquinolin-1-yl)acetate
CID 70129962

Frequently Asked Questions

What is the IUPAC name of 2-[2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl]oxyacetic acid (CID 173315489) is 2-[2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl]oxyacetic acid is CCCC(=O)N1CCC(OCC(=O)O)(C(N)=NO)CC1NC(=O)c1ccccc1.
What is the InChIKey of 2-[2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl]oxyacetic acid?
The InChIKey is SUGNWCGCCSQPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O6/c1-2-6-15(24)23-10-9-19(18(20)22-28,29-12-16(25)26)11-14(23)21-17(27)13-7-4-3-5-8-13/h3-5,7-8,14,28H,2,6,9-12H2,1H3,(H2,20,22)(H,21,27)(H,25,26).
What are the key properties of 2-[2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl]oxyacetic acid?
2-[2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl]oxyacetic acid has a molecular weight of 406.44 g/mol, XLogP of 0.75, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 173315489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).