3,4-dihydroxy-4-(4-piperazin-1-ylphenyl)butanamide

C14H21N3O3 — CID 171899991

IUPAC3,4-dihydroxy-4-(4-piperazin-1-ylphenyl)butanamide
SMILESNC(=O)CC(O)C(O)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C14H21N3O3/c15-13(19)9-12(18)14(20)10-1-3-11(4-2-10)17-7-5-16-6-8-17/h1-4,12,14,16,18,20H,5-9H2,(H2,15,19)
InChIKeyMXKYTPDZJKXCQZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP-0.63
Rot. Bonds5

About 3,4-dihydroxy-4-(4-piperazin-1-ylphenyl)butanamide

3,4-dihydroxy-4-(4-piperazin-1-ylphenyl)butanamide (PubChem CID 171899991) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(4-piperazin-1-ylphenyl)butanamide.

Molecular Properties

Compound Name3,4-dihydroxy-4-(4-piperazin-1-ylphenyl)butanamide
PubChem CID171899991
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3,4-dihydroxy-4-(4-piperazin-1-ylphenyl)butanamide
SMILESNC(=O)CC(O)C(O)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C14H21N3O3/c15-13(19)9-12(18)14(20)10-1-3-11(4-2-10)17-7-5-16-6-8-17/h1-4,12,14,16,18,20H,5-9H2,(H2,15,19)
InChIKeyMXKYTPDZJKXCQZ-UHFFFAOYSA-N
XLogP-0.63
TPSA98.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

S-[2,3-dihydroxy-3-(4-piperazin-1-ylphenyl)propyl] ethanethioate
CID 170822751
2-(4-piperazin-1-ylphenyl)propanamide
CID 178004680
4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171899034
ethyl 3,4-dihydroxy-4-(3-piperazin-1-ylphenyl)butanoate
CID 171898198
4-(4-bromophenyl)-3,4-dihydroxybutanamide
CID 171900225
3,4-dihydroxy-4-phenylbutanamide
CID 171898569
4-[4-(bromomethyl)phenyl]-3,4-dihydroxybutanamide
CID 171900239
4-[4-(1,3-dioxolan-2-yl)phenyl]-3,4-dihydroxybutanamide
CID 171899906
4-(4-piperazin-1-ylphenyl)but-3-ynamide
CID 170473841
3-amino-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol
CID 170829272
2-hydroxy-3-(4-piperazin-1-ylphenyl)propanoic acid
CID 67735891
4-(4-piperazin-1-ylphenyl)but-3-enamide
CID 170798696

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(4-piperazin-1-ylphenyl)butanamide?
The IUPAC name of 3,4-dihydroxy-4-(4-piperazin-1-ylphenyl)butanamide (CID 171899991) is 3,4-dihydroxy-4-(4-piperazin-1-ylphenyl)butanamide.
What is the SMILES notation for 3,4-dihydroxy-4-(4-piperazin-1-ylphenyl)butanamide?
The canonical SMILES for 3,4-dihydroxy-4-(4-piperazin-1-ylphenyl)butanamide is NC(=O)CC(O)C(O)c1ccc(N2CCNCC2)cc1.
What is the InChIKey of 3,4-dihydroxy-4-(4-piperazin-1-ylphenyl)butanamide?
The InChIKey is MXKYTPDZJKXCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c15-13(19)9-12(18)14(20)10-1-3-11(4-2-10)17-7-5-16-6-8-17/h1-4,12,14,16,18,20H,5-9H2,(H2,15,19).
What are the key properties of 3,4-dihydroxy-4-(4-piperazin-1-ylphenyl)butanamide?
3,4-dihydroxy-4-(4-piperazin-1-ylphenyl)butanamide has a molecular weight of 279.34 g/mol, XLogP of -0.63, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(4-piperazin-1-ylphenyl)butanamide is sourced from PubChem (CID 171899991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).