2-[4-[(4-piperazin-1-ylbenzoyl)amino]phenoxy]propanoic acid

C20H23N3O4 — CID 54057200

IUPAC2-[4-[(4-piperazin-1-ylbenzoyl)amino]phenoxy]propanoic acid
SMILESCC(Oc1ccc(NC(=O)c2ccc(N3CCNCC3)cc2)cc1)C(=O)O
InChIInChI=1S/C20H23N3O4/c1-14(20(25)26)27-18-8-4-16(5-9-18)22-19(24)15-2-6-17(7-3-15)23-12-10-21-11-13-23/h2-9,14,21H,10-13H2,1H3,(H,22,24)(H,25,26)
InChIKeyLXBVOXZAZWRHJT-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.20
Rot. Bonds6

About 2-[4-[(4-piperazin-1-ylbenzoyl)amino]phenoxy]propanoic acid

2-[4-[(4-piperazin-1-ylbenzoyl)amino]phenoxy]propanoic acid (PubChem CID 54057200) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-[4-[(4-piperazin-1-ylbenzoyl)amino]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(4-piperazin-1-ylbenzoyl)amino]phenoxy]propanoic acid
PubChem CID54057200
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name2-[4-[(4-piperazin-1-ylbenzoyl)amino]phenoxy]propanoic acid
SMILESCC(Oc1ccc(NC(=O)c2ccc(N3CCNCC3)cc2)cc1)C(=O)O
InChIInChI=1S/C20H23N3O4/c1-14(20(25)26)27-18-8-4-16(5-9-18)22-19(24)15-2-6-17(7-3-15)23-12-10-21-11-13-23/h2-9,14,21H,10-13H2,1H3,(H,22,24)(H,25,26)
InChIKeyLXBVOXZAZWRHJT-UHFFFAOYSA-N
XLogP2.20
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-[(4-fluorophenyl)carbamoyl]phenoxy]propanoic acid
CID 733394
N-(4-benzoylphenyl)-4-piperazin-1-ylbenzamide
CID 174547037
N-[4-[4-[(4-morpholin-4-ylbenzoyl)amino]anilino]phenyl]-4-piperazin-1-ylbenzamide
CID 67112495
4-(difluoromethoxy)-N-(4-piperidin-1-ylphenyl)benzamide
CID 3928894
4-methoxy-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983942
2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid
CID 19602969
N-(4-bromophenyl)-4-piperazin-1-ylbenzamide;tert-butyl formate
CID 160949316
N-(3-acetylphenyl)-4-piperazin-1-ylbenzamide
CID 174533104
2-bromo-N-(4-piperazin-1-ylphenyl)propanamide
CID 57161707
4-pent-1-enyl-N-(4-piperazin-1-ylphenyl)benzamide
CID 72581664
2-[N-methylsulfonyl-4-[(4-piperazin-1-ylphenyl)carbamoyl]anilino]acetic acid
CID 18663278
(2R)-2-(4-fluorophenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 8002204

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-piperazin-1-ylbenzoyl)amino]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[(4-piperazin-1-ylbenzoyl)amino]phenoxy]propanoic acid (CID 54057200) is 2-[4-[(4-piperazin-1-ylbenzoyl)amino]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(4-piperazin-1-ylbenzoyl)amino]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(4-piperazin-1-ylbenzoyl)amino]phenoxy]propanoic acid is CC(Oc1ccc(NC(=O)c2ccc(N3CCNCC3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[(4-piperazin-1-ylbenzoyl)amino]phenoxy]propanoic acid?
The InChIKey is LXBVOXZAZWRHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-14(20(25)26)27-18-8-4-16(5-9-18)22-19(24)15-2-6-17(7-3-15)23-12-10-21-11-13-23/h2-9,14,21H,10-13H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 2-[4-[(4-piperazin-1-ylbenzoyl)amino]phenoxy]propanoic acid?
2-[4-[(4-piperazin-1-ylbenzoyl)amino]phenoxy]propanoic acid has a molecular weight of 369.42 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-piperazin-1-ylbenzoyl)amino]phenoxy]propanoic acid is sourced from PubChem (CID 54057200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).