3-phenyl-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid

C25H32N4O3 — CID 54511221

IUPAC3-phenyl-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(N2CCN(C3CCNCC3)CC2)cc1)c1ccccc1
InChIInChI=1S/C25H32N4O3/c30-24(31)18-23(19-4-2-1-3-5-19)27-25(32)20-6-8-21(9-7-20)28-14-16-29(17-15-28)22-10-12-26-13-11-22/h1-9,22-23,26H,10-18H2,(H,27,32)(H,30,31)
InChIKeyYJGKAEWNPPCWIU-UHFFFAOYSA-N
MW436.56 g/mol
LogP2.51
Rot. Bonds7

About 3-phenyl-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid

3-phenyl-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid (PubChem CID 54511221) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-phenyl-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid
PubChem CID54511221
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name3-phenyl-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(N2CCN(C3CCNCC3)CC2)cc1)c1ccccc1
InChIInChI=1S/C25H32N4O3/c30-24(31)18-23(19-4-2-1-3-5-19)27-25(32)20-6-8-21(9-7-20)28-14-16-29(17-15-28)22-10-12-26-13-11-22/h1-9,22-23,26H,10-18H2,(H,27,32)(H,30,31)
InChIKeyYJGKAEWNPPCWIU-UHFFFAOYSA-N
XLogP2.51
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-phenyl-3-[[4-(4-piperidin-4-ylpiperidin-1-yl)benzoyl]amino]propanoic acid
CID 54187632
3-benzamido-3-phenylpropanoic acid
CID 2834576
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
N-(3-oxo-1-phenyl-3-piperazin-1-ylpropyl)benzamide
CID 119401596
N-[(1R)-1-phenylethyl]-4-[4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]benzamide
CID 26345013
4-(4-cyclohexylpiperazin-1-yl)benzohydrazide
CID 20655195
N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxo-1-phenylpropyl]benzamide
CID 56559267
(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
N-[3-(1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
CID 119418150
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
N-(1-phenylethyl)-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 48732576
(2R)-2-phenyl-2-[[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]acetic acid
CID 119367760

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid?
The IUPAC name of 3-phenyl-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid (CID 54511221) is 3-phenyl-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-phenyl-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-phenyl-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid is O=C(O)CC(NC(=O)c1ccc(N2CCN(C3CCNCC3)CC2)cc1)c1ccccc1.
What is the InChIKey of 3-phenyl-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid?
The InChIKey is YJGKAEWNPPCWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c30-24(31)18-23(19-4-2-1-3-5-19)27-25(32)20-6-8-21(9-7-20)28-14-16-29(17-15-28)22-10-12-26-13-11-22/h1-9,22-23,26H,10-18H2,(H,27,32)(H,30,31).
What are the key properties of 3-phenyl-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid?
3-phenyl-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid has a molecular weight of 436.56 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 54511221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).